异绿原酸
TL;DR: 异绿原酸 (CAS 534-61-2) is a chemical compound with molecular formula C16H18O9 and molecular weight 354.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
异绿原酸
(1S,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
Also Known As: Isochlorogenic acid, (1S,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid, (3R,4S,5S)-4-((tert-Butoxycarbonyl)(methyl)amino)-3-methoxy-5-methylheptanoic acid, (1S,3R,4S,5R)-3-(((2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylic acid, (1S,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid
| Molecular Formula | C16H18O9 |
|---|---|
| Molecular Weight | 354.10 g/mol |
| LogP | -0.4 |
| Topological Polar Surface Area | 165.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 5 |
| Exact Mass | 354.0951 |
| Heavy Atoms | 25 |
| Complexity | 534.0 |
Chemical Identifiers
| CAS Number | 534-61-2 |
|---|---|
| SMILES | C1[C@H]([C@@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O |
| InChIKey | CWVRJTMFETXNAD-HLSYRSCKSA-N |
Product Overview
异绿原酸 (CAS 534-61-2), with molecular formula C16H18O9 and molecular weight 354.10 g/mol. IUPAC: (1S,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid.
Chemical Property Profile of 异绿原酸
Property Insights of 异绿原酸
The XLogP value of -0.4 indicates that 异绿原酸 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 165.0 Ų indicates high polarity, suggesting 异绿原酸 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 异绿原酸 has 6 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 异绿原酸?
The CAS number of 异绿原酸 is 534-61-2.
What is the molecular formula of 异绿原酸?
The molecular formula of 异绿原酸 is C16H18O9.
What is the molecular weight of 异绿原酸?
The molecular weight of 异绿原酸 is 354.10 g/mol.
Where can I buy 异绿原酸?
You can request a quote for 异绿原酸 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 异绿原酸?
Yes, KEHONG BIO provides custom synthesis services for 异绿原酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.