5-O-Caffeoylshikimic acid
TL;DR: 5-O-Caffeoylshikimic acid (CAS 73263-62-4) is a chemical compound with molecular formula C16H16O8 and molecular weight 336.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3R,4R,5R)-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,4-dihydroxycyclohexene-1-carboxylic acid
Also Known As: 5-O-Caffeoylshikimic acid
| Molecular Formula | C16H16O8 |
|---|---|
| Molecular Weight | 336.08 g/mol |
| LogP | 0.2 |
| Topological Polar Surface Area | 145.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 5 |
| Exact Mass | 336.0845 |
| Heavy Atoms | 24 |
| Complexity | 540.0 |
Chemical Identifiers
| CAS Number | 73263-62-4 |
|---|---|
| SMILES | C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O |
| InChIKey | QMPHZIPNNJOWQI-UMVBOHGHSA-N |
Product Overview
5-O-Caffeoylshikimic acid (CAS 73263-62-4), with molecular formula C16H16O8 and molecular weight 336.08 g/mol. IUPAC: (3R,4R,5R)-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,4-dihydroxycyclohexene-1-carboxylic acid.
Chemical Property Profile of 5-O-Caffeoylshikimic acid
Property Insights of 5-O-Caffeoylshikimic acid
The XLogP value of 0.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-O-Caffeoylshikimic acid. The TPSA of 145.0 Ų indicates high polarity, suggesting 5-O-Caffeoylshikimic acid may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 5-O-Caffeoylshikimic acid has 5 hydrogen bond donor(s) and 8 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 5-O-Caffeoylshikimic acid?
The CAS number of 5-O-Caffeoylshikimic acid is 73263-62-4.
What is the molecular formula of 5-O-Caffeoylshikimic acid?
The molecular formula of 5-O-Caffeoylshikimic acid is C16H16O8.
What is the molecular weight of 5-O-Caffeoylshikimic acid?
The molecular weight of 5-O-Caffeoylshikimic acid is 336.08 g/mol.
Where can I buy 5-O-Caffeoylshikimic acid?
You can request a quote for 5-O-Caffeoylshikimic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-O-Caffeoylshikimic acid?
Yes, KEHONG BIO provides custom synthesis services for 5-O-Caffeoylshikimic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.