3,4-Di-O-Caffeoylquinic acid
TL;DR: 3,4-Di-O-Caffeoylquinic acid (CAS 32451-88-0) is a chemical compound with molecular formula C25H24O12 and molecular weight 516.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxycyclohexane-1-carboxylic acid
Also Known As: Isochlorogenic acid b, Isochlorogenic acid C, 3,4-Dicaffeoylquinic acid, 4,5-Dicaffeoylquinic acid, 3,4-Di-O-Caffeoylquinic acid
| Molecular Formula | C25H24O12 |
|---|---|
| Molecular Weight | 516.13 g/mol |
| LogP | 1.0296 |
| Topological Polar Surface Area | 211.28 Ų |
| Hydrogen Bond Donors | 7 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 7 |
| Exact Mass | 516.1268 |
| Heavy Atoms | 37 |
| Complexity | 1250.2284 |
Chemical Identifiers
| CAS Number | 32451-88-0 |
|---|---|
| SMILES | C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O |
Product Overview
3,4-Di-O-Caffeoylquinic acid (CAS 32451-88-0), with molecular formula C25H24O12 and molecular weight 516.13 g/mol. IUPAC: 3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxycyclohexane-1-carboxylic acid.
Chemical Property Profile of 3,4-Di-O-Caffeoylquinic acid
Property Insights of 3,4-Di-O-Caffeoylquinic acid
The XLogP value of 1.0296 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,4-Di-O-Caffeoylquinic acid. The TPSA of 211.28 Ų indicates high polarity, suggesting 3,4-Di-O-Caffeoylquinic acid may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3,4-Di-O-Caffeoylquinic acid has 7 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3,4-Di-O-Caffeoylquinic acid?
The CAS number of 3,4-Di-O-Caffeoylquinic acid is 32451-88-0.
What is the molecular formula of 3,4-Di-O-Caffeoylquinic acid?
The molecular formula of 3,4-Di-O-Caffeoylquinic acid is C25H24O12.
What is the molecular weight of 3,4-Di-O-Caffeoylquinic acid?
The molecular weight of 3,4-Di-O-Caffeoylquinic acid is 516.13 g/mol.
Where can I buy 3,4-Di-O-Caffeoylquinic acid?
You can request a quote for 3,4-Di-O-Caffeoylquinic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,4-Di-O-Caffeoylquinic acid?
Yes, KEHONG BIO provides custom synthesis services for 3,4-Di-O-Caffeoylquinic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.