Benzeneacetic acid, 3a,4,6a,7,8,9,10,10b-octahydro-3a-hydroxy-5-(hydroxymethyl)-2,10-dimethyl-8-(1-methylethenyl)-3-oxobenz(e)azulene-7,8,10a(3H)-triyl ester, (3aR-(3aalpha,6aalpha,7beta,8beta,10beta,10abeta,10bbeta))-
TL;DR: Benzeneacetic acid, 3a,4,6a,7,8,9,10,10b-octahydro-3a-hydroxy-5-(hydroxymethyl)-2,10-dimethyl-8-(1-methylethenyl)-3-oxobenz(e)azulene-7,8,10a(3H)-triyl ester, (3aR-(3aalpha,6aalpha,7beta,8beta,10beta,10abeta,10bbeta))- (CAS 83920-75-6) is a chemical compound with molecular formula C44H46O9 and molecular weight 718.31 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(3aR,6aS,7R,8S,10R,10aR,10bR)-3a-hydroxy-5-(hydroxymethyl)-2,10-dimethyl-3-oxo-8,10a-bis[(2-phenylacetyl)oxy]-8-prop-1-en-2-yl-4,6a,7,9,10,10b-hexahydrobenzo[e]azulen-7-yl] 2-phenylacetate
Also Known As: Benzeneacetic acid, 3a,4,6a,7,8,9,10,10b-octahydro-3a-hydroxy-5-(hydroxymethyl)-2,10-dimethyl-8-(1-methylethenyl)-3-oxobenz(e)azulene-7,8,10a(3H)-triyl ester, (3aR-(3aalpha,6aalpha,7beta,8beta,10beta,10abeta,10bbeta))-, (3aR,6aS,7R,8S,10R,10aR,10bR)-3a-hydroxy-5-(hydroxymethyl)-2,10-dimethyl-3-oxo-8-(prop-1-en-2-yl)-3a,4,6a,7,8,9,10,10b-octahydrobenzo[e]azulene-7,8,10a(3H)-triyl tris(phenylacetate), [(3aR,6aS,7R,8S,10R,10aR,10bR)-3a-hydroxy-5-(hydroxymethyl)-2,10-dimethyl-3-oxo-8,10a-bis[(2-phenylacetyl)oxy]-8-prop-1-en-2-yl-4,6a,7,9,10,10b-hexahydrobenzo[e]azulen-7-yl] 2-phenylacetate, 3a-Hydroxy-5-(hydroxymethyl)-2,10-dimethyl-3-oxo-8-(prop-1-en-2-yl)-3a,4,6a,7,8,9,10,10b-octahydrobenzo[e]azulene-7,8,10a(3H)-triyl tris(phenylacetate)
| Molecular Formula | C44H46O9 |
|---|---|
| Molecular Weight | 718.31 g/mol |
| LogP | 6.0 |
| Topological Polar Surface Area | 136.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 14 |
| Exact Mass | 718.3142 |
| Heavy Atoms | 53 |
| Complexity | 1460.0 |
Chemical Identifiers
| CAS Number | 83920-75-6 |
|---|---|
| SMILES | C[C@@H]1C[C@@]([C@@H]([C@H]2[C@]1([C@@H]3C=C(C(=O)[C@]3(CC(=C2)CO)O)C)OC(=O)CC4=CC=CC=C4)OC(=O)CC5=CC=CC=C5)(C(=C)C)OC(=O)CC6=CC=CC=C6 |
| InChIKey | JUKHCPKAEQLYPM-KNYBIEIFSA-N |
Product Overview
Benzeneacetic acid, 3a,4,6a,7,8,9,10,10b-octahydro-3a-hydroxy-5-(hydroxymethyl)-2,10-dimethyl-8-(1-methylethenyl)-3-oxobenz(e)azulene-7,8,10a(3H)-triyl ester, (3aR-(3aalpha,6aalpha,7beta,8beta,10beta,10abeta,10bbeta))- (CAS 83920-75-6), with molecular formula C44H46O9 and molecular weight 718.31 g/mol. IUPAC: [(3aR,6aS,7R,8S,10R,10aR,10bR)-3a-hydroxy-5-(hydroxymethyl)-2,10-dimethyl-3-oxo-8,10a-bis[(2-phenylacetyl)oxy]-8-prop-1-en-2-yl-4,6a,7,9,10,10b-hexahydrobenzo[e]azulen-7-yl] 2-phenylacetate.
Chemical Property Profile of Benzeneacetic acid, 3a,4,6a,7,8,9,10,10b-octahydro-3a-hydroxy-5-(hydroxymethyl)-2,10-dimethyl-8-(1-methylethenyl)-3-oxobenz(e)azulene-7,8,10a(3H)-triyl ester, (3aR-(3aalpha,6aalpha,7beta,8beta,10beta,10abeta,10bbeta))-
Property Insights of Benzeneacetic acid, 3a,4,6a,7,8,9,10,10b-octahydro-3a-hydroxy-5-(hydroxymethyl)-2,10-dimethyl-8-(1-methylethenyl)-3-oxobenz(e)azulene-7,8,10a(3H)-triyl ester, (3aR-(3aalpha,6aalpha,7beta,8beta,10beta,10abeta,10bbeta))-
The XLogP value of 6.0 indicates that Benzeneacetic acid, 3a,4,6a,7,8,9,10,10b-octahydro-3a-hydroxy-5-(hydroxymethyl)-2,10-dimethyl-8-(1-methylethenyl)-3-oxobenz(e)azulene-7,8,10a(3H)-triyl ester, (3aR-(3aalpha,6aalpha,7beta,8beta,10beta,10abeta,10bbeta))- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 136.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzeneacetic acid, 3a,4,6a,7,8,9,10,10b-octahydro-3a-hydroxy-5-(hydroxymethyl)-2,10-dimethyl-8-(1-methylethenyl)-3-oxobenz(e)azulene-7,8,10a(3H)-triyl ester, (3aR-(3aalpha,6aalpha,7beta,8beta,10beta,10abeta,10bbeta))-. Following Lipinski's Rule of Five, Benzeneacetic acid, 3a,4,6a,7,8,9,10,10b-octahydro-3a-hydroxy-5-(hydroxymethyl)-2,10-dimethyl-8-(1-methylethenyl)-3-oxobenz(e)azulene-7,8,10a(3H)-triyl ester, (3aR-(3aalpha,6aalpha,7beta,8beta,10beta,10abeta,10bbeta))- has 2 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Benzeneacetic acid, 3a,4,6a,7,8,9,10,10b-octahydro-3a-hydroxy-5-(hydroxymethyl)-2,10-dimethyl-8-(1-methylethenyl)-3-oxobenz(e)azulene-7,8,10a(3H)-triyl ester, (3aR-(3aalpha,6aalpha,7beta,8beta,10beta,10abeta,10bbeta))-?
The CAS number of Benzeneacetic acid, 3a,4,6a,7,8,9,10,10b-octahydro-3a-hydroxy-5-(hydroxymethyl)-2,10-dimethyl-8-(1-methylethenyl)-3-oxobenz(e)azulene-7,8,10a(3H)-triyl ester, (3aR-(3aalpha,6aalpha,7beta,8beta,10beta,10abeta,10bbeta))- is 83920-75-6.
What is the molecular formula of Benzeneacetic acid, 3a,4,6a,7,8,9,10,10b-octahydro-3a-hydroxy-5-(hydroxymethyl)-2,10-dimethyl-8-(1-methylethenyl)-3-oxobenz(e)azulene-7,8,10a(3H)-triyl ester, (3aR-(3aalpha,6aalpha,7beta,8beta,10beta,10abeta,10bbeta))-?
The molecular formula of Benzeneacetic acid, 3a,4,6a,7,8,9,10,10b-octahydro-3a-hydroxy-5-(hydroxymethyl)-2,10-dimethyl-8-(1-methylethenyl)-3-oxobenz(e)azulene-7,8,10a(3H)-triyl ester, (3aR-(3aalpha,6aalpha,7beta,8beta,10beta,10abeta,10bbeta))- is C44H46O9.
What is the molecular weight of Benzeneacetic acid, 3a,4,6a,7,8,9,10,10b-octahydro-3a-hydroxy-5-(hydroxymethyl)-2,10-dimethyl-8-(1-methylethenyl)-3-oxobenz(e)azulene-7,8,10a(3H)-triyl ester, (3aR-(3aalpha,6aalpha,7beta,8beta,10beta,10abeta,10bbeta))-?
The molecular weight of Benzeneacetic acid, 3a,4,6a,7,8,9,10,10b-octahydro-3a-hydroxy-5-(hydroxymethyl)-2,10-dimethyl-8-(1-methylethenyl)-3-oxobenz(e)azulene-7,8,10a(3H)-triyl ester, (3aR-(3aalpha,6aalpha,7beta,8beta,10beta,10abeta,10bbeta))- is 718.31 g/mol.
Where can I buy Benzeneacetic acid, 3a,4,6a,7,8,9,10,10b-octahydro-3a-hydroxy-5-(hydroxymethyl)-2,10-dimethyl-8-(1-methylethenyl)-3-oxobenz(e)azulene-7,8,10a(3H)-triyl ester, (3aR-(3aalpha,6aalpha,7beta,8beta,10beta,10abeta,10bbeta))-?
You can request a quote for Benzeneacetic acid, 3a,4,6a,7,8,9,10,10b-octahydro-3a-hydroxy-5-(hydroxymethyl)-2,10-dimethyl-8-(1-methylethenyl)-3-oxobenz(e)azulene-7,8,10a(3H)-triyl ester, (3aR-(3aalpha,6aalpha,7beta,8beta,10beta,10abeta,10bbeta))- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzeneacetic acid, 3a,4,6a,7,8,9,10,10b-octahydro-3a-hydroxy-5-(hydroxymethyl)-2,10-dimethyl-8-(1-methylethenyl)-3-oxobenz(e)azulene-7,8,10a(3H)-triyl ester, (3aR-(3aalpha,6aalpha,7beta,8beta,10beta,10abeta,10bbeta))-?
Yes, KEHONG BIO provides custom synthesis services for Benzeneacetic acid, 3a,4,6a,7,8,9,10,10b-octahydro-3a-hydroxy-5-(hydroxymethyl)-2,10-dimethyl-8-(1-methylethenyl)-3-oxobenz(e)azulene-7,8,10a(3H)-triyl ester, (3aR-(3aalpha,6aalpha,7beta,8beta,10beta,10abeta,10bbeta))- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.