4beta,15-diacetoxyscirpene-3,8-dione
TL;DR: 4beta,15-diacetoxyscirpene-3,8-dione (CAS 77620-55-4) is a chemical compound with molecular formula C19H22O8 and molecular weight 378.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(1S,2R,7R,9S,11S,12S)-11-acetyloxy-1,5-dimethyl-4,10-dioxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
Also Known As: 4beta,15-diacetoxyscirpene-3,8-dione
| Molecular Formula | C19H22O8 |
|---|---|
| Molecular Weight | 378.13 g/mol |
| LogP | -0.1 |
| Topological Polar Surface Area | 109.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 5 |
| Exact Mass | 378.13147 |
| Heavy Atoms | 27 |
| Complexity | 800.0 |
Chemical Identifiers
| CAS Number | 77620-55-4 |
|---|---|
| SMILES | CC1=C[C@@H]2[C@](CC1=O)([C@]3([C@@H](C(=O)[C@H]([C@@]34CO4)O2)OC(=O)C)C)COC(=O)C |
| InChIKey | DQSOKUXXNKVRAY-RZDZEHBZSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4beta,15-diacetoxyscirpene-3,8-dione (CAS 77620-55-4), with molecular formula C19H22O8 and molecular weight 378.13 g/mol. IUPAC: [(1S,2R,7R,9S,11S,12S)-11-acetyloxy-1,5-dimethyl-4,10-dioxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate.
Chemical Property Profile of 4beta,15-diacetoxyscirpene-3,8-dione
Property Insights of 4beta,15-diacetoxyscirpene-3,8-dione
The XLogP value of -0.1 indicates that 4beta,15-diacetoxyscirpene-3,8-dione is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 109.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 4beta,15-diacetoxyscirpene-3,8-dione. Following Lipinski's Rule of Five, 4beta,15-diacetoxyscirpene-3,8-dione has 0 hydrogen bond donor(s) and 8 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 4beta,15-diacetoxyscirpene-3,8-dione?
The CAS number of 4beta,15-diacetoxyscirpene-3,8-dione is 77620-55-4.
What is the molecular formula of 4beta,15-diacetoxyscirpene-3,8-dione?
The molecular formula of 4beta,15-diacetoxyscirpene-3,8-dione is C19H22O8.
What is the molecular weight of 4beta,15-diacetoxyscirpene-3,8-dione?
The molecular weight of 4beta,15-diacetoxyscirpene-3,8-dione is 378.13 g/mol.
Where can I buy 4beta,15-diacetoxyscirpene-3,8-dione?
You can request a quote for 4beta,15-diacetoxyscirpene-3,8-dione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4beta,15-diacetoxyscirpene-3,8-dione?
Yes, KEHONG BIO provides custom synthesis services for 4beta,15-diacetoxyscirpene-3,8-dione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.