Benzoic acid, 4-hydroxy-, 1,2,3,3a,4,5,8,8a-octahydro-3-hydroxy-6,8a-dimethyl-3-(1-methylethyl)-8-((2-methyl-1-oxo-2-butenyl)oxy)-4-azulenyl ester, (3S-(3alpha,3abeta,4beta,8beta(Z),8aalpha))-
TL;DR: Benzoic acid, 4-hydroxy-, 1,2,3,3a,4,5,8,8a-octahydro-3-hydroxy-6,8a-dimethyl-3-(1-methylethyl)-8-((2-methyl-1-oxo-2-butenyl)oxy)-4-azulenyl ester, (3S-(3alpha,3abeta,4beta,8beta(Z),8aalpha))- (CAS 105608-26-2) is a chemical compound with molecular formula C27H36O6 and molecular weight 456.25 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(3S,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate
Also Known As: Benzoic acid, 4-hydroxy-, 1,2,3,3a,4,5,8,8a-octahydro-3-hydroxy-6,8a-dimethyl-3-(1-methylethyl)-8-((2-methyl-1-oxo-2-butenyl)oxy)-4-azulenyl ester, (3S-(3alpha,3abeta,4beta,8beta(Z),8aalpha))-, [(3S,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate
| Molecular Formula | C27H36O6 |
|---|---|
| Molecular Weight | 456.25 g/mol |
| LogP | 4.949 |
| Topological Polar Surface Area | 93.06 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 456.2512 |
| Heavy Atoms | 33 |
| Complexity | 959.3286 |
Chemical Identifiers
| CAS Number | 105608-26-2 |
|---|---|
| SMILES | C/C=C(\C)/C(=O)O[C@@H]1C=C(C[C@@H]([C@@H]2[C@@]1(CC[C@@]2(C(C)C)O)C)OC(=O)C3=CC=C(C=C3)O)C |
Product Overview
Benzoic acid, 4-hydroxy-, 1,2,3,3a,4,5,8,8a-octahydro-3-hydroxy-6,8a-dimethyl-3-(1-methylethyl)-8-((2-methyl-1-oxo-2-butenyl)oxy)-4-azulenyl ester, (3S-(3alpha,3abeta,4beta,8beta(Z),8aalpha))- (CAS 105608-26-2), with molecular formula C27H36O6 and molecular weight 456.25 g/mol. IUPAC: [(3S,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate.
Chemical Property Profile of Benzoic acid, 4-hydroxy-, 1,2,3,3a,4,5,8,8a-octahydro-3-hydroxy-6,8a-dimethyl-3-(1-methylethyl)-8-((2-methyl-1-oxo-2-butenyl)oxy)-4-azulenyl ester, (3S-(3alpha,3abeta,4beta,8beta(Z),8aalpha))-
Property Insights of Benzoic acid, 4-hydroxy-, 1,2,3,3a,4,5,8,8a-octahydro-3-hydroxy-6,8a-dimethyl-3-(1-methylethyl)-8-((2-methyl-1-oxo-2-butenyl)oxy)-4-azulenyl ester, (3S-(3alpha,3abeta,4beta,8beta(Z),8aalpha))-
The XLogP value of 4.949 indicates that Benzoic acid, 4-hydroxy-, 1,2,3,3a,4,5,8,8a-octahydro-3-hydroxy-6,8a-dimethyl-3-(1-methylethyl)-8-((2-methyl-1-oxo-2-butenyl)oxy)-4-azulenyl ester, (3S-(3alpha,3abeta,4beta,8beta(Z),8aalpha))- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 93.06 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzoic acid, 4-hydroxy-, 1,2,3,3a,4,5,8,8a-octahydro-3-hydroxy-6,8a-dimethyl-3-(1-methylethyl)-8-((2-methyl-1-oxo-2-butenyl)oxy)-4-azulenyl ester, (3S-(3alpha,3abeta,4beta,8beta(Z),8aalpha))-. Following Lipinski's Rule of Five, Benzoic acid, 4-hydroxy-, 1,2,3,3a,4,5,8,8a-octahydro-3-hydroxy-6,8a-dimethyl-3-(1-methylethyl)-8-((2-methyl-1-oxo-2-butenyl)oxy)-4-azulenyl ester, (3S-(3alpha,3abeta,4beta,8beta(Z),8aalpha))- has 2 hydrogen bond donor(s) and 6 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 Benzoic acid, 4-hydroxy-, 1,2,3,3a,4,5,8,8a-octahydro-3-hydroxy-6,8a-dimethyl-3-(1-methylethyl)-8-((2-methyl-1-oxo-2-butenyl)oxy)-4-azulenyl ester, (3S-(3alpha,3abeta,4beta,8beta(Z),8aalpha))-?
The CAS number of Benzoic acid, 4-hydroxy-, 1,2,3,3a,4,5,8,8a-octahydro-3-hydroxy-6,8a-dimethyl-3-(1-methylethyl)-8-((2-methyl-1-oxo-2-butenyl)oxy)-4-azulenyl ester, (3S-(3alpha,3abeta,4beta,8beta(Z),8aalpha))- is 105608-26-2.
What is the molecular formula of Benzoic acid, 4-hydroxy-, 1,2,3,3a,4,5,8,8a-octahydro-3-hydroxy-6,8a-dimethyl-3-(1-methylethyl)-8-((2-methyl-1-oxo-2-butenyl)oxy)-4-azulenyl ester, (3S-(3alpha,3abeta,4beta,8beta(Z),8aalpha))-?
The molecular formula of Benzoic acid, 4-hydroxy-, 1,2,3,3a,4,5,8,8a-octahydro-3-hydroxy-6,8a-dimethyl-3-(1-methylethyl)-8-((2-methyl-1-oxo-2-butenyl)oxy)-4-azulenyl ester, (3S-(3alpha,3abeta,4beta,8beta(Z),8aalpha))- is C27H36O6.
What is the molecular weight of Benzoic acid, 4-hydroxy-, 1,2,3,3a,4,5,8,8a-octahydro-3-hydroxy-6,8a-dimethyl-3-(1-methylethyl)-8-((2-methyl-1-oxo-2-butenyl)oxy)-4-azulenyl ester, (3S-(3alpha,3abeta,4beta,8beta(Z),8aalpha))-?
The molecular weight of Benzoic acid, 4-hydroxy-, 1,2,3,3a,4,5,8,8a-octahydro-3-hydroxy-6,8a-dimethyl-3-(1-methylethyl)-8-((2-methyl-1-oxo-2-butenyl)oxy)-4-azulenyl ester, (3S-(3alpha,3abeta,4beta,8beta(Z),8aalpha))- is 456.25 g/mol.
Where can I buy Benzoic acid, 4-hydroxy-, 1,2,3,3a,4,5,8,8a-octahydro-3-hydroxy-6,8a-dimethyl-3-(1-methylethyl)-8-((2-methyl-1-oxo-2-butenyl)oxy)-4-azulenyl ester, (3S-(3alpha,3abeta,4beta,8beta(Z),8aalpha))-?
You can request a quote for Benzoic acid, 4-hydroxy-, 1,2,3,3a,4,5,8,8a-octahydro-3-hydroxy-6,8a-dimethyl-3-(1-methylethyl)-8-((2-methyl-1-oxo-2-butenyl)oxy)-4-azulenyl ester, (3S-(3alpha,3abeta,4beta,8beta(Z),8aalpha))- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzoic acid, 4-hydroxy-, 1,2,3,3a,4,5,8,8a-octahydro-3-hydroxy-6,8a-dimethyl-3-(1-methylethyl)-8-((2-methyl-1-oxo-2-butenyl)oxy)-4-azulenyl ester, (3S-(3alpha,3abeta,4beta,8beta(Z),8aalpha))-?
Yes, KEHONG BIO provides custom synthesis services for Benzoic acid, 4-hydroxy-, 1,2,3,3a,4,5,8,8a-octahydro-3-hydroxy-6,8a-dimethyl-3-(1-methylethyl)-8-((2-methyl-1-oxo-2-butenyl)oxy)-4-azulenyl ester, (3S-(3alpha,3abeta,4beta,8beta(Z),8aalpha))- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.