Ursiniolide A
TL;DR: Ursiniolide A (CAS 52677-96-0) is a chemical compound with molecular formula C22H28O7 and molecular weight 404.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(3aR,4R,6E,9S,10E,11aS)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
Also Known As: URSINIOLIDE A, [(3aR,4R,6E,9S,10E,11aS)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate, [(3aR,4R,6E,9S,10E,11aS)-9-acetoxy-6,10-dimethyl-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate, Oxiranecarboxylic acid, 2,3-dimethyl-, 9-(acetyloxy)-2,3,3a,4,5,8,9,11a-octahydro-6,10-dimethyl-3-methylene-2-oxocyclodeca(b)furan-4-yl ester, (3aR-(3aR*,4R*(2R*,3R*),6E,9S*,10E,11aR*))-, ((3aR,4R,6E,9S,10E,11aS)-9-acetoxy-6,10-dimethyl-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca(b)furan-4-yl) (2R,3R)-2,3-dimethyloxirane-2-carboxylate
| Molecular Formula | C22H28O7 |
|---|---|
| Molecular Weight | 404.18 g/mol |
| LogP | 2.7915 |
| Topological Polar Surface Area | 91.43 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 3 |
| Exact Mass | 404.1835 |
| Heavy Atoms | 29 |
| Complexity | 807.9784 |
Chemical Identifiers
| CAS Number | 52677-96-0 |
|---|---|
| SMILES | C[C@@H]1[C@](O1)(C)C(=O)O[C@@H]2C/C(=C/C[C@@H](/C(=C/[C@H]3[C@@H]2C(=C)C(=O)O3)/C)OC(=O)C)/C |
Product Overview
Ursiniolide A (CAS 52677-96-0), with molecular formula C22H28O7 and molecular weight 404.18 g/mol. IUPAC: [(3aR,4R,6E,9S,10E,11aS)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate.
Chemical Property Profile of Ursiniolide A
Property Insights of Ursiniolide A
The XLogP value of 2.7915 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ursiniolide A. The TPSA of 91.43 Ų falls within the moderate polarity range, balancing permeability and solubility for Ursiniolide A. Following Lipinski's Rule of Five, Ursiniolide A has 0 hydrogen bond donor(s) and 7 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 Ursiniolide A?
The CAS number of Ursiniolide A is 52677-96-0.
What is the molecular formula of Ursiniolide A?
The molecular formula of Ursiniolide A is C22H28O7.
What is the molecular weight of Ursiniolide A?
The molecular weight of Ursiniolide A is 404.18 g/mol.
Where can I buy Ursiniolide A?
You can request a quote for Ursiniolide A directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ursiniolide A?
Yes, KEHONG BIO provides custom synthesis services for Ursiniolide A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.