4-Coumaroylshikimic acid
TL;DR: 4-Coumaroylshikimic acid (CAS 196496-50-1) is a chemical compound with molecular formula C16H16O7 and molecular weight 320.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3R,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexene-1-carboxylic acid
Also Known As: 4-coumaroylshikimic acid, 4-Coumaroylshikimate, p-Coumaroyl 5-O-shikimate, trans-5-O-(4-Coumaroyl)shikimate, J2.380.119A
| Molecular Formula | C16H16O7 |
|---|---|
| Molecular Weight | 320.09 g/mol |
| LogP | 0.4537 |
| Topological Polar Surface Area | 124.29 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 320.0896 |
| Heavy Atoms | 23 |
| Complexity | 644.8975 |
Chemical Identifiers
| CAS Number | 196496-50-1 |
|---|---|
| SMILES | C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)OC(=O)/C=C/C2=CC=C(C=C2)O |
Product Overview
4-Coumaroylshikimic acid (CAS 196496-50-1), with molecular formula C16H16O7 and molecular weight 320.09 g/mol. IUPAC: (3R,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexene-1-carboxylic acid.
Chemical Property Profile of 4-Coumaroylshikimic acid
Property Insights of 4-Coumaroylshikimic acid
The XLogP value of 0.4537 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Coumaroylshikimic acid. The TPSA of 124.29 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Coumaroylshikimic acid. Following Lipinski's Rule of Five, 4-Coumaroylshikimic acid has 4 hydrogen bond donor(s) and 6 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 4-Coumaroylshikimic acid?
The CAS number of 4-Coumaroylshikimic acid is 196496-50-1.
What is the molecular formula of 4-Coumaroylshikimic acid?
The molecular formula of 4-Coumaroylshikimic acid is C16H16O7.
What is the molecular weight of 4-Coumaroylshikimic acid?
The molecular weight of 4-Coumaroylshikimic acid is 320.09 g/mol.
Where can I buy 4-Coumaroylshikimic acid?
You can request a quote for 4-Coumaroylshikimic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Coumaroylshikimic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-Coumaroylshikimic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.