Ivain Iii
TL;DR: Ivain Iii (CAS 79495-89-9) is a chemical compound with molecular formula C30H46O11 and molecular weight 582.30 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(1R,2S,3S,4aR,5S,6R,8S,8aR)-5-[(3aS,6aR)-5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-methylpropanoate
Also Known As: Ivain Iii, Caryoptinol, 15-ethoxy-14,15-dihydro-2-hydroxy-, 3-(2-methylpropanoate), (2beta,3beta)-, (1R,2S,3S,4aR,5S,6R,8S,8aR)-8-(Acetyloxy)-8a-[(acetyloxy)methyl]-5-[(3aS,6aR)-5-ethoxyhexahydrofuro[2,3-b]furan-2-yl]-3-hydroxy-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl 2-methylpropanoate, [(1R,2S,3S,4aR,5S,6R,8S,8aR)-5-[(3aS,6aR)-5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-methylpropanoate, 8-(Acetyloxy)-8a-[(acetyloxy)methyl]-5-(5-ethoxyhexahydrofuro[2,3-b]furan-2-yl)-3-hydroxy-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl 2-methylpropanoate
| Molecular Formula | C30H46O11 |
|---|---|
| Molecular Weight | 582.30 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 139.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 11 |
| Exact Mass | 582.304 |
| Heavy Atoms | 41 |
| Complexity | 1030.0 |
Chemical Identifiers
| CAS Number | 79495-89-9 |
|---|---|
| SMILES | CCOC1C[C@@H]2CC(O[C@@H]2O1)[C@]3([C@@H](C[C@@H]([C@@]4([C@@H]3C[C@@H]([C@@H]([C@]45CO5)OC(=O)C(C)C)O)COC(=O)C)OC(=O)C)C)C |
| InChIKey | NEMGZSJMBWCSHO-COKRFBQZSA-N |
Product Overview
Ivain Iii (CAS 79495-89-9), with molecular formula C30H46O11 and molecular weight 582.30 g/mol. IUPAC: [(1R,2S,3S,4aR,5S,6R,8S,8aR)-5-[(3aS,6aR)-5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-methylpropanoate.
Chemical Property Profile of Ivain Iii
Property Insights of Ivain Iii
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ivain Iii. The TPSA of 139.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Ivain Iii. Following Lipinski's Rule of Five, Ivain Iii has 1 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Ivain Iii?
The CAS number of Ivain Iii is 79495-89-9.
What is the molecular formula of Ivain Iii?
The molecular formula of Ivain Iii is C30H46O11.
What is the molecular weight of Ivain Iii?
The molecular weight of Ivain Iii is 582.30 g/mol.
Where can I buy Ivain Iii?
You can request a quote for Ivain Iii directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ivain Iii?
Yes, KEHONG BIO provides custom synthesis services for Ivain Iii and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.