8-Oxo-12,13-epoxytrichothec-9-en-4-yl acetate
TL;DR: 8-Oxo-12,13-epoxytrichothec-9-en-4-yl acetate (CAS 4682-54-6) is a chemical compound with molecular formula C17H22O5 and molecular weight 306.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(1S,2R,7R,11R)-1,2,5-trimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate
Also Known As: 4-O-Acetyltrichothecolone, 8-Oxo-12,13-epoxytrichothec-9-en-4-yl acetate, (12xi)-8-Oxo-12,13-epoxytrichothec-9-en-4beta-yl acetate, Trichothec-9-en-8-one, 4-(acetyloxy)-12,13-epoxy-, (4beta)-
| Molecular Formula | C17H22O5 |
|---|---|
| Molecular Weight | 306.15 g/mol |
| LogP | 1.7899 |
| Topological Polar Surface Area | 65.13 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 306.14673 |
| Heavy Atoms | 22 |
| Complexity | 604.17053 |
Chemical Identifiers
| CAS Number | 4682-54-6 |
|---|---|
| SMILES | CC1=C[C@@H]2[C@](CC1=O)([C@]3([C@@H](CC(C34CO4)O2)OC(=O)C)C)C |
Product Overview
8-Oxo-12,13-epoxytrichothec-9-en-4-yl acetate (CAS 4682-54-6), with molecular formula C17H22O5 and molecular weight 306.15 g/mol. IUPAC: [(1S,2R,7R,11R)-1,2,5-trimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate.
Chemical Property Profile of 8-Oxo-12,13-epoxytrichothec-9-en-4-yl acetate
Property Insights of 8-Oxo-12,13-epoxytrichothec-9-en-4-yl acetate
The XLogP value of 1.7899 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 8-Oxo-12,13-epoxytrichothec-9-en-4-yl acetate. The TPSA of 65.13 Ų falls within the moderate polarity range, balancing permeability and solubility for 8-Oxo-12,13-epoxytrichothec-9-en-4-yl acetate. Following Lipinski's Rule of Five, 8-Oxo-12,13-epoxytrichothec-9-en-4-yl acetate has 0 hydrogen bond donor(s) and 5 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 8-Oxo-12,13-epoxytrichothec-9-en-4-yl acetate?
The CAS number of 8-Oxo-12,13-epoxytrichothec-9-en-4-yl acetate is 4682-54-6.
What is the molecular formula of 8-Oxo-12,13-epoxytrichothec-9-en-4-yl acetate?
The molecular formula of 8-Oxo-12,13-epoxytrichothec-9-en-4-yl acetate is C17H22O5.
What is the molecular weight of 8-Oxo-12,13-epoxytrichothec-9-en-4-yl acetate?
The molecular weight of 8-Oxo-12,13-epoxytrichothec-9-en-4-yl acetate is 306.15 g/mol.
Where can I buy 8-Oxo-12,13-epoxytrichothec-9-en-4-yl acetate?
You can request a quote for 8-Oxo-12,13-epoxytrichothec-9-en-4-yl acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 8-Oxo-12,13-epoxytrichothec-9-en-4-yl acetate?
Yes, KEHONG BIO provides custom synthesis services for 8-Oxo-12,13-epoxytrichothec-9-en-4-yl acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.