Benzoic acid, 2,4-dichloro-, (decahydro-3-hydroxy-1-benzoxepin-2-yl)methyl ester, (2alpha,3beta,5aalpha,9abeta)-
TL;DR: Benzoic acid, 2,4-dichloro-, (decahydro-3-hydroxy-1-benzoxepin-2-yl)methyl ester, (2alpha,3beta,5aalpha,9abeta)- (CAS 101859-07-8) is a chemical compound with molecular formula C18H22Cl2O4 and molecular weight 372.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2S,3R,5aS,9aR)-3-hydroxy-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]oxepin-2-yl]methyl 2,4-dichlorobenzoate
Also Known As: Benzoic acid, 2,4-dichloro-, (decahydro-3-hydroxy-1-benzoxepin-2-yl)methyl ester, (2alpha,3beta,5aalpha,9abeta)-, [(1S,4R,5S,7R)-4-hydroxy-6-oxabicyclo[5.4.0]undec-5-yl]methyl 2,4-dichlorobenzoate, [(2S,3R,5aS,9aR)-3-Hydroxydecahydro-1-benzoxepin-2-yl]methyl 2,4-dichlorobenzoate, [(2S,3R,5aS,9aR)-3-hydroxy-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]oxepin-2-yl]methyl 2,4-dichlorobenzoate
| Molecular Formula | C18H22Cl2O4 |
|---|---|
| Molecular Weight | 372.09 g/mol |
| LogP | 4.5 |
| Topological Polar Surface Area | 55.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 372.0895 |
| Heavy Atoms | 24 |
| Complexity | 433.0 |
Chemical Identifiers
| CAS Number | 101859-07-8 |
|---|---|
| SMILES | C1CC[C@@H]2[C@@H](C1)CC[C@H]([C@@H](O2)COC(=O)C3=C(C=C(C=C3)Cl)Cl)O |
| InChIKey | NBOATRXNPXXBIN-QYHDQYMBSA-N |
Product Overview
Benzoic acid, 2,4-dichloro-, (decahydro-3-hydroxy-1-benzoxepin-2-yl)methyl ester, (2alpha,3beta,5aalpha,9abeta)- (CAS 101859-07-8), with molecular formula C18H22Cl2O4 and molecular weight 372.09 g/mol. IUPAC: [(2S,3R,5aS,9aR)-3-hydroxy-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]oxepin-2-yl]methyl 2,4-dichlorobenzoate.
Chemical Property Profile of Benzoic acid, 2,4-dichloro-, (decahydro-3-hydroxy-1-benzoxepin-2-yl)methyl ester, (2alpha,3beta,5aalpha,9abeta)-
Property Insights of Benzoic acid, 2,4-dichloro-, (decahydro-3-hydroxy-1-benzoxepin-2-yl)methyl ester, (2alpha,3beta,5aalpha,9abeta)-
The XLogP value of 4.5 indicates that Benzoic acid, 2,4-dichloro-, (decahydro-3-hydroxy-1-benzoxepin-2-yl)methyl ester, (2alpha,3beta,5aalpha,9abeta)- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 55.8 Ų, Benzoic acid, 2,4-dichloro-, (decahydro-3-hydroxy-1-benzoxepin-2-yl)methyl ester, (2alpha,3beta,5aalpha,9abeta)- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzoic acid, 2,4-dichloro-, (decahydro-3-hydroxy-1-benzoxepin-2-yl)methyl ester, (2alpha,3beta,5aalpha,9abeta)- has 1 hydrogen bond donor(s) and 4 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, 2,4-dichloro-, (decahydro-3-hydroxy-1-benzoxepin-2-yl)methyl ester, (2alpha,3beta,5aalpha,9abeta)-?
The CAS number of Benzoic acid, 2,4-dichloro-, (decahydro-3-hydroxy-1-benzoxepin-2-yl)methyl ester, (2alpha,3beta,5aalpha,9abeta)- is 101859-07-8.
What is the molecular formula of Benzoic acid, 2,4-dichloro-, (decahydro-3-hydroxy-1-benzoxepin-2-yl)methyl ester, (2alpha,3beta,5aalpha,9abeta)-?
The molecular formula of Benzoic acid, 2,4-dichloro-, (decahydro-3-hydroxy-1-benzoxepin-2-yl)methyl ester, (2alpha,3beta,5aalpha,9abeta)- is C18H22Cl2O4.
What is the molecular weight of Benzoic acid, 2,4-dichloro-, (decahydro-3-hydroxy-1-benzoxepin-2-yl)methyl ester, (2alpha,3beta,5aalpha,9abeta)-?
The molecular weight of Benzoic acid, 2,4-dichloro-, (decahydro-3-hydroxy-1-benzoxepin-2-yl)methyl ester, (2alpha,3beta,5aalpha,9abeta)- is 372.09 g/mol.
Where can I buy Benzoic acid, 2,4-dichloro-, (decahydro-3-hydroxy-1-benzoxepin-2-yl)methyl ester, (2alpha,3beta,5aalpha,9abeta)-?
You can request a quote for Benzoic acid, 2,4-dichloro-, (decahydro-3-hydroxy-1-benzoxepin-2-yl)methyl ester, (2alpha,3beta,5aalpha,9abeta)- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzoic acid, 2,4-dichloro-, (decahydro-3-hydroxy-1-benzoxepin-2-yl)methyl ester, (2alpha,3beta,5aalpha,9abeta)-?
Yes, KEHONG BIO provides custom synthesis services for Benzoic acid, 2,4-dichloro-, (decahydro-3-hydroxy-1-benzoxepin-2-yl)methyl ester, (2alpha,3beta,5aalpha,9abeta)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.