1,3-Dicaffeoylquinic acid
TL;DR: 1,3-Dicaffeoylquinic acid (CAS 19870-46-3) 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.
(1S,3R,4R,5R)-1,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxycyclohexane-1-carboxylic acid
Also Known As: 1,3-Dicaffeoylquinic acid, 1,3-Dicaffeoylquinicacid, 1,3-O-Dicaffeoylquinic acid, (1S,3R,4R,5R)-1,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxycyclohexane-1-carboxylic acid, (1S,3R,4R,5R)-1,3-BIS({[(2E)-3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOYL]OXY})-4,5-DIHYDROXYCYCLOHEXANE-1-CARBOXYLIC ACID
| Molecular Formula | C25H24O12 |
|---|---|
| Molecular Weight | 516.13 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 211.0 Ų |
| Hydrogen Bond Donors | 7 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 9 |
| Exact Mass | 516.1268 |
| Heavy Atoms | 37 |
| Complexity | 887.0 |
Chemical Identifiers
| CAS Number | 19870-46-3 |
|---|---|
| SMILES | C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O |
| InChIKey | YDDUMTOHNYZQPO-BBLPPJRLSA-N |
Product Overview
1,3-Dicaffeoylquinic acid (CAS 19870-46-3), with molecular formula C25H24O12 and molecular weight 516.13 g/mol. IUPAC: (1S,3R,4R,5R)-1,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxycyclohexane-1-carboxylic acid.
Chemical Property Profile of 1,3-Dicaffeoylquinic acid
Property Insights of 1,3-Dicaffeoylquinic acid
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,3-Dicaffeoylquinic acid. The TPSA of 211.0 Ų indicates high polarity, suggesting 1,3-Dicaffeoylquinic acid may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 1,3-Dicaffeoylquinic acid has 7 hydrogen bond donor(s) and 12 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 1,3-Dicaffeoylquinic acid?
The CAS number of 1,3-Dicaffeoylquinic acid is 19870-46-3.
What is the molecular formula of 1,3-Dicaffeoylquinic acid?
The molecular formula of 1,3-Dicaffeoylquinic acid is C25H24O12.
What is the molecular weight of 1,3-Dicaffeoylquinic acid?
The molecular weight of 1,3-Dicaffeoylquinic acid is 516.13 g/mol.
Where can I buy 1,3-Dicaffeoylquinic acid?
You can request a quote for 1,3-Dicaffeoylquinic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-Dicaffeoylquinic acid?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Dicaffeoylquinic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.