Benzoic acid, 2,4-dichloro-, (3-(formyloxy)octahydro-2-methyl-2H-1-benzopyran-2-yl)methyl ester, (2alpha,3beta,4aalpha,8abeta)-
TL;DR: Benzoic acid, 2,4-dichloro-, (3-(formyloxy)octahydro-2-methyl-2H-1-benzopyran-2-yl)methyl ester, (2alpha,3beta,4aalpha,8abeta)- (CAS 101858-96-2) is a chemical compound with molecular formula C19H22Cl2O5 and molecular weight 400.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2S,3R,4aS,8aR)-3-formyloxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl]methyl 2,4-dichlorobenzoate
Also Known As: Benzoic acid, 2,4-dichloro-, (3-(formyloxy)octahydro-2-methyl-2H-1-benzopyran-2-yl)methyl ester, (2alpha,3beta,4aalpha,8abeta)-, [(2S,3R,4aS,8aR)-3-(Formyloxy)-2-methyloctahydro-2H-1-benzopyran-2-yl]methyl 2,4-dichlorobenzoate, [(2S,3R,4aS,8aR)-3-formyloxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl]methyl 2,4-dichlorobenzoate
| Molecular Formula | C19H22Cl2O5 |
|---|---|
| Molecular Weight | 400.08 g/mol |
| LogP | 4.9 |
| Topological Polar Surface Area | 61.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 400.08444 |
| Heavy Atoms | 26 |
| Complexity | 516.0 |
Chemical Identifiers
| CAS Number | 101858-96-2 |
|---|---|
| SMILES | C[C@@]1([C@@H](C[C@@H]2CCCC[C@H]2O1)OC=O)COC(=O)C3=C(C=C(C=C3)Cl)Cl |
| InChIKey | LJBDSNDOQQSATN-CLOTWAHHSA-N |
Product Overview
Benzoic acid, 2,4-dichloro-, (3-(formyloxy)octahydro-2-methyl-2H-1-benzopyran-2-yl)methyl ester, (2alpha,3beta,4aalpha,8abeta)- (CAS 101858-96-2), with molecular formula C19H22Cl2O5 and molecular weight 400.08 g/mol. IUPAC: [(2S,3R,4aS,8aR)-3-formyloxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl]methyl 2,4-dichlorobenzoate.
Chemical Property Profile of Benzoic acid, 2,4-dichloro-, (3-(formyloxy)octahydro-2-methyl-2H-1-benzopyran-2-yl)methyl ester, (2alpha,3beta,4aalpha,8abeta)-
Property Insights of Benzoic acid, 2,4-dichloro-, (3-(formyloxy)octahydro-2-methyl-2H-1-benzopyran-2-yl)methyl ester, (2alpha,3beta,4aalpha,8abeta)-
The XLogP value of 4.9 indicates that Benzoic acid, 2,4-dichloro-, (3-(formyloxy)octahydro-2-methyl-2H-1-benzopyran-2-yl)methyl ester, (2alpha,3beta,4aalpha,8abeta)- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 61.8 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzoic acid, 2,4-dichloro-, (3-(formyloxy)octahydro-2-methyl-2H-1-benzopyran-2-yl)methyl ester, (2alpha,3beta,4aalpha,8abeta)-. Following Lipinski's Rule of Five, Benzoic acid, 2,4-dichloro-, (3-(formyloxy)octahydro-2-methyl-2H-1-benzopyran-2-yl)methyl ester, (2alpha,3beta,4aalpha,8abeta)- has 0 hydrogen bond donor(s) and 5 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-, (3-(formyloxy)octahydro-2-methyl-2H-1-benzopyran-2-yl)methyl ester, (2alpha,3beta,4aalpha,8abeta)-?
The CAS number of Benzoic acid, 2,4-dichloro-, (3-(formyloxy)octahydro-2-methyl-2H-1-benzopyran-2-yl)methyl ester, (2alpha,3beta,4aalpha,8abeta)- is 101858-96-2.
What is the molecular formula of Benzoic acid, 2,4-dichloro-, (3-(formyloxy)octahydro-2-methyl-2H-1-benzopyran-2-yl)methyl ester, (2alpha,3beta,4aalpha,8abeta)-?
The molecular formula of Benzoic acid, 2,4-dichloro-, (3-(formyloxy)octahydro-2-methyl-2H-1-benzopyran-2-yl)methyl ester, (2alpha,3beta,4aalpha,8abeta)- is C19H22Cl2O5.
What is the molecular weight of Benzoic acid, 2,4-dichloro-, (3-(formyloxy)octahydro-2-methyl-2H-1-benzopyran-2-yl)methyl ester, (2alpha,3beta,4aalpha,8abeta)-?
The molecular weight of Benzoic acid, 2,4-dichloro-, (3-(formyloxy)octahydro-2-methyl-2H-1-benzopyran-2-yl)methyl ester, (2alpha,3beta,4aalpha,8abeta)- is 400.08 g/mol.
Where can I buy Benzoic acid, 2,4-dichloro-, (3-(formyloxy)octahydro-2-methyl-2H-1-benzopyran-2-yl)methyl ester, (2alpha,3beta,4aalpha,8abeta)-?
You can request a quote for Benzoic acid, 2,4-dichloro-, (3-(formyloxy)octahydro-2-methyl-2H-1-benzopyran-2-yl)methyl ester, (2alpha,3beta,4aalpha,8abeta)- 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-, (3-(formyloxy)octahydro-2-methyl-2H-1-benzopyran-2-yl)methyl ester, (2alpha,3beta,4aalpha,8abeta)-?
Yes, KEHONG BIO provides custom synthesis services for Benzoic acid, 2,4-dichloro-, (3-(formyloxy)octahydro-2-methyl-2H-1-benzopyran-2-yl)methyl ester, (2alpha,3beta,4aalpha,8abeta)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.