Benzoic acid, 2,4-dichloro-, (octahydro-3-iodo-2-methyl-2H-1-benzopyran-2-yl)methyl ester, (2alpha,3beta,4aalpha,8abeta)-
TL;DR: Benzoic acid, 2,4-dichloro-, (octahydro-3-iodo-2-methyl-2H-1-benzopyran-2-yl)methyl ester, (2alpha,3beta,4aalpha,8abeta)- (CAS 101858-86-0) is a chemical compound with molecular formula C18H21Cl2IO3 and molecular weight 481.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2S,3R,4aS,8aR)-3-iodo-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-, (octahydro-3-iodo-2-methyl-2H-1-benzopyran-2-yl)methyl ester, (2alpha,3beta,4aalpha,8abeta)-, (3-Iodo-2-methyloctahydro-2H-1-benzopyran-2-yl)methyl 2,4-dichlorobenzoate, [(2S,3R,4aS,8aR)-3-iodo-2-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl]methyl 2,4-dichlorobenzoate, [(2S,3R,4aS,8aR)-3-Iodo-2-methyloctahydro-2H-1-benzopyran-2-yl]methyl 2,4-dichlorobenzoate
| Molecular Formula | C18H21Cl2IO3 |
|---|---|
| Molecular Weight | 481.99 g/mol |
| LogP | 6.0 |
| Topological Polar Surface Area | 35.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 481.99124 |
| Heavy Atoms | 24 |
| Complexity | 464.0 |
Chemical Identifiers
| CAS Number | 101858-86-0 |
|---|---|
| SMILES | C[C@@]1([C@@H](C[C@@H]2CCCC[C@H]2O1)I)COC(=O)C3=C(C=C(C=C3)Cl)Cl |
| InChIKey | SLJILJVGZUVKPH-PLDPNSPWSA-N |
Product Overview
Benzoic acid, 2,4-dichloro-, (octahydro-3-iodo-2-methyl-2H-1-benzopyran-2-yl)methyl ester, (2alpha,3beta,4aalpha,8abeta)- (CAS 101858-86-0), with molecular formula C18H21Cl2IO3 and molecular weight 481.99 g/mol. IUPAC: [(2S,3R,4aS,8aR)-3-iodo-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-, (octahydro-3-iodo-2-methyl-2H-1-benzopyran-2-yl)methyl ester, (2alpha,3beta,4aalpha,8abeta)-
Property Insights of Benzoic acid, 2,4-dichloro-, (octahydro-3-iodo-2-methyl-2H-1-benzopyran-2-yl)methyl ester, (2alpha,3beta,4aalpha,8abeta)-
The XLogP value of 6.0 indicates that Benzoic acid, 2,4-dichloro-, (octahydro-3-iodo-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. With a topological polar surface area (TPSA) of 35.5 Ų, Benzoic acid, 2,4-dichloro-, (octahydro-3-iodo-2-methyl-2H-1-benzopyran-2-yl)methyl ester, (2alpha,3beta,4aalpha,8abeta)- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzoic acid, 2,4-dichloro-, (octahydro-3-iodo-2-methyl-2H-1-benzopyran-2-yl)methyl ester, (2alpha,3beta,4aalpha,8abeta)- has 0 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Benzoic acid, 2,4-dichloro-, (octahydro-3-iodo-2-methyl-2H-1-benzopyran-2-yl)methyl ester, (2alpha,3beta,4aalpha,8abeta)-?
The CAS number of Benzoic acid, 2,4-dichloro-, (octahydro-3-iodo-2-methyl-2H-1-benzopyran-2-yl)methyl ester, (2alpha,3beta,4aalpha,8abeta)- is 101858-86-0.
What is the molecular formula of Benzoic acid, 2,4-dichloro-, (octahydro-3-iodo-2-methyl-2H-1-benzopyran-2-yl)methyl ester, (2alpha,3beta,4aalpha,8abeta)-?
The molecular formula of Benzoic acid, 2,4-dichloro-, (octahydro-3-iodo-2-methyl-2H-1-benzopyran-2-yl)methyl ester, (2alpha,3beta,4aalpha,8abeta)- is C18H21Cl2IO3.
What is the molecular weight of Benzoic acid, 2,4-dichloro-, (octahydro-3-iodo-2-methyl-2H-1-benzopyran-2-yl)methyl ester, (2alpha,3beta,4aalpha,8abeta)-?
The molecular weight of Benzoic acid, 2,4-dichloro-, (octahydro-3-iodo-2-methyl-2H-1-benzopyran-2-yl)methyl ester, (2alpha,3beta,4aalpha,8abeta)- is 481.99 g/mol.
Where can I buy Benzoic acid, 2,4-dichloro-, (octahydro-3-iodo-2-methyl-2H-1-benzopyran-2-yl)methyl ester, (2alpha,3beta,4aalpha,8abeta)-?
You can request a quote for Benzoic acid, 2,4-dichloro-, (octahydro-3-iodo-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-, (octahydro-3-iodo-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-, (octahydro-3-iodo-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.