3-O-Caffeoylquinic acid methyl ester
TL;DR: 3-O-Caffeoylquinic acid methyl ester (CAS 29708-87-0) is a chemical compound with molecular formula C17H20O9 and molecular weight 368.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate
Also Known As: Methyl chlorogenate, 3-O-Caffeoylquinic acid methyl ester, Chlorogenic acid methyl ester, Methyl 5-o-caffeoylquinate, Chlorogenic methyl ester
| Molecular Formula | C17H20O9 |
|---|---|
| Molecular Weight | 368.11 g/mol |
| LogP | -0.5575 |
| Topological Polar Surface Area | 153.75 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 4 |
| Exact Mass | 368.11072 |
| Heavy Atoms | 26 |
| Complexity | 714.1851 |
Chemical Identifiers
| CAS Number | 29708-87-0 |
|---|---|
| SMILES | COC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O |
Product Overview
3-O-Caffeoylquinic acid methyl ester (CAS 29708-87-0), with molecular formula C17H20O9 and molecular weight 368.11 g/mol. IUPAC: methyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate.
Chemical Property Profile of 3-O-Caffeoylquinic acid methyl ester
Property Insights of 3-O-Caffeoylquinic acid methyl ester
The XLogP value of -0.5575 indicates that 3-O-Caffeoylquinic acid methyl ester is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 153.75 Ų indicates high polarity, suggesting 3-O-Caffeoylquinic acid methyl ester may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3-O-Caffeoylquinic acid methyl ester has 5 hydrogen bond donor(s) and 9 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 3-O-Caffeoylquinic acid methyl ester?
The CAS number of 3-O-Caffeoylquinic acid methyl ester is 29708-87-0.
What is the molecular formula of 3-O-Caffeoylquinic acid methyl ester?
The molecular formula of 3-O-Caffeoylquinic acid methyl ester is C17H20O9.
What is the molecular weight of 3-O-Caffeoylquinic acid methyl ester?
The molecular weight of 3-O-Caffeoylquinic acid methyl ester is 368.11 g/mol.
Where can I buy 3-O-Caffeoylquinic acid methyl ester?
You can request a quote for 3-O-Caffeoylquinic acid methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-O-Caffeoylquinic acid methyl ester?
Yes, KEHONG BIO provides custom synthesis services for 3-O-Caffeoylquinic acid methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.