4,15-Bis(acetyloxy)-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 2-methylpropanoate
TL;DR: 4,15-Bis(acetyloxy)-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 2-methylpropanoate (CAS 111112-48-2) is a chemical compound with molecular formula C23H32O9 and molecular weight 452.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(1S,2R,4S,7R,9R,10R,11S)-11-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 2-methylpropanoate
Also Known As: 4,15-Bis(acetyloxy)-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 2-methylpropanoate, (12xi)-4beta,15-Bis(acetyloxy)-3alpha-hydroxy-12,13-epoxytrichothec-9-en-8alpha-yl 2-methylpropanoate
| Molecular Formula | C23H32O9 |
|---|---|
| Molecular Weight | 452.20 g/mol |
| LogP | 0.7 |
| Topological Polar Surface Area | 121.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 8 |
| Exact Mass | 452.20462 |
| Heavy Atoms | 32 |
| Complexity | 866.0 |
Chemical Identifiers
| CAS Number | 111112-48-2 |
|---|---|
| SMILES | CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)C(C)C)([C@]3([C@@H]([C@H]([C@H](C34CO4)O2)O)OC(=O)C)C)COC(=O)C |
| InChIKey | CZZOBJORBLRBLT-DZDJJHPHSA-N |
Product Overview
4,15-Bis(acetyloxy)-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 2-methylpropanoate (CAS 111112-48-2), with molecular formula C23H32O9 and molecular weight 452.20 g/mol. IUPAC: [(1S,2R,4S,7R,9R,10R,11S)-11-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 2-methylpropanoate.
Chemical Property Profile of 4,15-Bis(acetyloxy)-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 2-methylpropanoate
Property Insights of 4,15-Bis(acetyloxy)-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 2-methylpropanoate
The XLogP value of 0.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4,15-Bis(acetyloxy)-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 2-methylpropanoate. The TPSA of 121.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 4,15-Bis(acetyloxy)-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 2-methylpropanoate. Following Lipinski's Rule of Five, 4,15-Bis(acetyloxy)-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 2-methylpropanoate has 1 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 4,15-Bis(acetyloxy)-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 2-methylpropanoate?
The CAS number of 4,15-Bis(acetyloxy)-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 2-methylpropanoate is 111112-48-2.
What is the molecular formula of 4,15-Bis(acetyloxy)-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 2-methylpropanoate?
The molecular formula of 4,15-Bis(acetyloxy)-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 2-methylpropanoate is C23H32O9.
What is the molecular weight of 4,15-Bis(acetyloxy)-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 2-methylpropanoate?
The molecular weight of 4,15-Bis(acetyloxy)-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 2-methylpropanoate is 452.20 g/mol.
Where can I buy 4,15-Bis(acetyloxy)-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 2-methylpropanoate?
You can request a quote for 4,15-Bis(acetyloxy)-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 2-methylpropanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4,15-Bis(acetyloxy)-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 2-methylpropanoate?
Yes, KEHONG BIO provides custom synthesis services for 4,15-Bis(acetyloxy)-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 2-methylpropanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.