Ethanethioic acid, S-(8,8a-bis(acetyloxy)-3-((acetyloxy)methyl)-1,2,3,4,4',5',5a,6,8,8a-decahydro-2,4',4',5'-tetramethyl-1,3',4-trioxospiro(7H-cyclopenta(4,5)pyrrolo(1,2-a)pyrazine-7,2'(3'H)-furan)-3-yl) ester, (3R-(3alpha,5abeta,7alpha(R*),8beta,8abeta))-
TL;DR: Ethanethioic acid, S-(8,8a-bis(acetyloxy)-3-((acetyloxy)methyl)-1,2,3,4,4',5',5a,6,8,8a-decahydro-2,4',4',5'-tetramethyl-1,3',4-trioxospiro(7H-cyclopenta(4,5)pyrrolo(1,2-a)pyrazine-7,2'(3'H)-furan)-3-yl) ester, (3R-(3alpha,5abeta,7alpha(R*),8beta,8abeta))- (CAS 86197-05-9) is a chemical compound with molecular formula C26H32N2O12S and molecular weight 596.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2R,4S,5S,5'R,6S,11R)-5,6-diacetyloxy-11-acetyloxysulfanyl-4',4',5',10-tetramethyl-3',9,12-trioxospiro[1,10-diazatricyclo[6.4.0.02,6]dodec-7-ene-4,2'-oxolane]-11-yl]methyl acetate
Also Known As: Ethanethioic acid, S-(8,8a-bis(acetyloxy)-3-((acetyloxy)methyl)-1,2,3,4,4',5',5a,6,8,8a-decahydro-2,4',4',5'-tetramethyl-1,3',4-trioxospiro(7H-cyclopenta(4,5)pyrrolo(1,2-a)pyrazine-7,2'(3'H)-furan)-3-yl) ester, (3R-(3alpha,5abeta,7alpha(R*),8beta,8abeta))-, (2'S,3R,5'R,5aR,8S,8aS)-3-[(Acetyloxy)methyl]-3-[(acetyloxy)sulfanyl]-2,4',4',5'-tetramethyl-1,3',4-trioxo-1,2,3,4,5a,6-hexahydrospiro[cyclopenta[4,5]pyrrolo[1,2-a]pyrazine-7,2'-oxolane]-8,8a(8H)-diyl diacetate, (3r,5'r,5ar,7s,8s,8as)-3-[(acetyloxy)methyl]-3-[(acetyloxy)sulfanyl]-2,4',4',5'-tetramethyl-1,3',4-trioxo-1,2,3,4,4',5',5a,6-octahydro-3'h-spiro[cyclopenta[4,5]pyrrolo[1,2-a]pyrazine-7,2'-furan]-8,8a(8h)-diyl diacetate, 3-[(Acetyloxy)methyl]-3-[(acetyloxy)sulfanyl]-2,4',4',5'-tetramethyl-1,3',4-trioxo-1,2,3,4,5a,6-hexahydrospiro[cyclopenta[4,5]pyrrolo[1,2-a]pyrazine-7,2'-oxolane]-8,8a(8H)-diyl diacetate, Ethanethioic acid, S-(8,8a-bis(acetyloxy)-3-((acetyloxy)methyl)-1,2,3,4,4',5',5a,6,8,8a-decahydro-2,4',4',5'-tetramethyl-1,3',4-trioxospiro(7H-cyclopenta(4,5)pyrrolo(1,2-a)pyrazine-7,2'(3'H)-furan)-3-yl) ester, (3R-(3alpha,5abeta,7alpha(R*),8beta,8abeta))
| Molecular Formula | C26H32N2O12S |
|---|---|
| Molecular Weight | 596.17 g/mol |
| LogP | -0.1 |
| Topological Polar Surface Area | 197.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 10 |
| Exact Mass | 596.1676 |
| Heavy Atoms | 41 |
| Complexity | 1290.0 |
Chemical Identifiers
| CAS Number | 86197-05-9 |
|---|---|
| SMILES | C[C@@H]1C(C(=O)[C@]2(O1)C[C@@H]3[C@]([C@@H]2OC(=O)C)(C=C4N3C(=O)[C@@](N(C4=O)C)(COC(=O)C)SOC(=O)C)OC(=O)C)(C)C |
| InChIKey | HTZUOSXEZIIHGB-IWNCNYCFSA-N |
Product Overview
Ethanethioic acid, S-(8,8a-bis(acetyloxy)-3-((acetyloxy)methyl)-1,2,3,4,4',5',5a,6,8,8a-decahydro-2,4',4',5'-tetramethyl-1,3',4-trioxospiro(7H-cyclopenta(4,5)pyrrolo(1,2-a)pyrazine-7,2'(3'H)-furan)-3-yl) ester, (3R-(3alpha,5abeta,7alpha(R*),8beta,8abeta))- (CAS 86197-05-9), with molecular formula C26H32N2O12S and molecular weight 596.17 g/mol. IUPAC: [(2R,4S,5S,5'R,6S,11R)-5,6-diacetyloxy-11-acetyloxysulfanyl-4',4',5',10-tetramethyl-3',9,12-trioxospiro[1,10-diazatricyclo[6.4.0.02,6]dodec-7-ene-4,2'-oxolane]-11-yl]methyl acetate.
Chemical Property Profile of Ethanethioic acid, S-(8,8a-bis(acetyloxy)-3-((acetyloxy)methyl)-1,2,3,4,4',5',5a,6,8,8a-decahydro-2,4',4',5'-tetramethyl-1,3',4-trioxospiro(7H-cyclopenta(4,5)pyrrolo(1,2-a)pyrazine-7,2'(3'H)-furan)-3-yl) ester, (3R-(3alpha,5abeta,7alpha(R*),8beta,8abeta))-
Property Insights of Ethanethioic acid, S-(8,8a-bis(acetyloxy)-3-((acetyloxy)methyl)-1,2,3,4,4',5',5a,6,8,8a-decahydro-2,4',4',5'-tetramethyl-1,3',4-trioxospiro(7H-cyclopenta(4,5)pyrrolo(1,2-a)pyrazine-7,2'(3'H)-furan)-3-yl) ester, (3R-(3alpha,5abeta,7alpha(R*),8beta,8abeta))-
The XLogP value of -0.1 indicates that Ethanethioic acid, S-(8,8a-bis(acetyloxy)-3-((acetyloxy)methyl)-1,2,3,4,4',5',5a,6,8,8a-decahydro-2,4',4',5'-tetramethyl-1,3',4-trioxospiro(7H-cyclopenta(4,5)pyrrolo(1,2-a)pyrazine-7,2'(3'H)-furan)-3-yl) ester, (3R-(3alpha,5abeta,7alpha(R*),8beta,8abeta))- is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 197.0 Ų indicates high polarity, suggesting Ethanethioic acid, S-(8,8a-bis(acetyloxy)-3-((acetyloxy)methyl)-1,2,3,4,4',5',5a,6,8,8a-decahydro-2,4',4',5'-tetramethyl-1,3',4-trioxospiro(7H-cyclopenta(4,5)pyrrolo(1,2-a)pyrazine-7,2'(3'H)-furan)-3-yl) ester, (3R-(3alpha,5abeta,7alpha(R*),8beta,8abeta))- may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Ethanethioic acid, S-(8,8a-bis(acetyloxy)-3-((acetyloxy)methyl)-1,2,3,4,4',5',5a,6,8,8a-decahydro-2,4',4',5'-tetramethyl-1,3',4-trioxospiro(7H-cyclopenta(4,5)pyrrolo(1,2-a)pyrazine-7,2'(3'H)-furan)-3-yl) ester, (3R-(3alpha,5abeta,7alpha(R*),8beta,8abeta))- has 0 hydrogen bond donor(s) and 13 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Ethanethioic acid, S-(8,8a-bis(acetyloxy)-3-((acetyloxy)methyl)-1,2,3,4,4',5',5a,6,8,8a-decahydro-2,4',4',5'-tetramethyl-1,3',4-trioxospiro(7H-cyclopenta(4,5)pyrrolo(1,2-a)pyrazine-7,2'(3'H)-furan)-3-yl) ester, (3R-(3alpha,5abeta,7alpha(R*),8beta,8abeta))-?
The CAS number of Ethanethioic acid, S-(8,8a-bis(acetyloxy)-3-((acetyloxy)methyl)-1,2,3,4,4',5',5a,6,8,8a-decahydro-2,4',4',5'-tetramethyl-1,3',4-trioxospiro(7H-cyclopenta(4,5)pyrrolo(1,2-a)pyrazine-7,2'(3'H)-furan)-3-yl) ester, (3R-(3alpha,5abeta,7alpha(R*),8beta,8abeta))- is 86197-05-9.
What is the molecular formula of Ethanethioic acid, S-(8,8a-bis(acetyloxy)-3-((acetyloxy)methyl)-1,2,3,4,4',5',5a,6,8,8a-decahydro-2,4',4',5'-tetramethyl-1,3',4-trioxospiro(7H-cyclopenta(4,5)pyrrolo(1,2-a)pyrazine-7,2'(3'H)-furan)-3-yl) ester, (3R-(3alpha,5abeta,7alpha(R*),8beta,8abeta))-?
The molecular formula of Ethanethioic acid, S-(8,8a-bis(acetyloxy)-3-((acetyloxy)methyl)-1,2,3,4,4',5',5a,6,8,8a-decahydro-2,4',4',5'-tetramethyl-1,3',4-trioxospiro(7H-cyclopenta(4,5)pyrrolo(1,2-a)pyrazine-7,2'(3'H)-furan)-3-yl) ester, (3R-(3alpha,5abeta,7alpha(R*),8beta,8abeta))- is C26H32N2O12S.
What is the molecular weight of Ethanethioic acid, S-(8,8a-bis(acetyloxy)-3-((acetyloxy)methyl)-1,2,3,4,4',5',5a,6,8,8a-decahydro-2,4',4',5'-tetramethyl-1,3',4-trioxospiro(7H-cyclopenta(4,5)pyrrolo(1,2-a)pyrazine-7,2'(3'H)-furan)-3-yl) ester, (3R-(3alpha,5abeta,7alpha(R*),8beta,8abeta))-?
The molecular weight of Ethanethioic acid, S-(8,8a-bis(acetyloxy)-3-((acetyloxy)methyl)-1,2,3,4,4',5',5a,6,8,8a-decahydro-2,4',4',5'-tetramethyl-1,3',4-trioxospiro(7H-cyclopenta(4,5)pyrrolo(1,2-a)pyrazine-7,2'(3'H)-furan)-3-yl) ester, (3R-(3alpha,5abeta,7alpha(R*),8beta,8abeta))- is 596.17 g/mol.
Where can I buy Ethanethioic acid, S-(8,8a-bis(acetyloxy)-3-((acetyloxy)methyl)-1,2,3,4,4',5',5a,6,8,8a-decahydro-2,4',4',5'-tetramethyl-1,3',4-trioxospiro(7H-cyclopenta(4,5)pyrrolo(1,2-a)pyrazine-7,2'(3'H)-furan)-3-yl) ester, (3R-(3alpha,5abeta,7alpha(R*),8beta,8abeta))-?
You can request a quote for Ethanethioic acid, S-(8,8a-bis(acetyloxy)-3-((acetyloxy)methyl)-1,2,3,4,4',5',5a,6,8,8a-decahydro-2,4',4',5'-tetramethyl-1,3',4-trioxospiro(7H-cyclopenta(4,5)pyrrolo(1,2-a)pyrazine-7,2'(3'H)-furan)-3-yl) ester, (3R-(3alpha,5abeta,7alpha(R*),8beta,8abeta))- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethanethioic acid, S-(8,8a-bis(acetyloxy)-3-((acetyloxy)methyl)-1,2,3,4,4',5',5a,6,8,8a-decahydro-2,4',4',5'-tetramethyl-1,3',4-trioxospiro(7H-cyclopenta(4,5)pyrrolo(1,2-a)pyrazine-7,2'(3'H)-furan)-3-yl) ester, (3R-(3alpha,5abeta,7alpha(R*),8beta,8abeta))-?
Yes, KEHONG BIO provides custom synthesis services for Ethanethioic acid, S-(8,8a-bis(acetyloxy)-3-((acetyloxy)methyl)-1,2,3,4,4',5',5a,6,8,8a-decahydro-2,4',4',5'-tetramethyl-1,3',4-trioxospiro(7H-cyclopenta(4,5)pyrrolo(1,2-a)pyrazine-7,2'(3'H)-furan)-3-yl) ester, (3R-(3alpha,5abeta,7alpha(R*),8beta,8abeta))- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.