Methyl 4-feruloyl-5-caffeoylquinate
TL;DR: Methyl 4-feruloyl-5-caffeoylquinate (CAS 345642-66-2) is a chemical compound with molecular formula C27H28O12 and molecular weight 544.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate
Also Known As: Methyl 4-feruloyl-5-caffeoylquinate, Methyl 4-O-feruloyl-5-O-caffeoylquinate, J1.550.509E, rel-(-)-Methyl (1S,3R,4R,5R)-3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,5-dihydroxy-4-[[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]oxy]cyclohexanecarboxylate, 5alpha-[[(E)-3-(3,4-Dihydroxyphenyl)propenoyl]oxy]-4beta-[[(E)-3-(4-hydroxy-3-methoxyphenyl)propenoyl]oxy]-1,3beta-dihydroxycyclohexane-1alpha-carboxylic acid methyl ester
| Molecular Formula | C27H28O12 |
|---|---|
| Molecular Weight | 544.16 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 189.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 11 |
| Exact Mass | 544.1581 |
| Heavy Atoms | 39 |
| Complexity | 918.0 |
Chemical Identifiers
| CAS Number | 345642-66-2 |
|---|---|
| SMILES | COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2[C@@H](C[C@](C[C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(C(=O)OC)O)O)O |
| InChIKey | RTLCSWCXZWROFK-YODDMHFOSA-N |
Product Overview
Methyl 4-feruloyl-5-caffeoylquinate (CAS 345642-66-2), with molecular formula C27H28O12 and molecular weight 544.16 g/mol. IUPAC: methyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate.
Chemical Property Profile of Methyl 4-feruloyl-5-caffeoylquinate
Property Insights of Methyl 4-feruloyl-5-caffeoylquinate
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 4-feruloyl-5-caffeoylquinate. The TPSA of 189.0 Ų indicates high polarity, suggesting Methyl 4-feruloyl-5-caffeoylquinate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Methyl 4-feruloyl-5-caffeoylquinate has 5 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 Methyl 4-feruloyl-5-caffeoylquinate?
The CAS number of Methyl 4-feruloyl-5-caffeoylquinate is 345642-66-2.
What is the molecular formula of Methyl 4-feruloyl-5-caffeoylquinate?
The molecular formula of Methyl 4-feruloyl-5-caffeoylquinate is C27H28O12.
What is the molecular weight of Methyl 4-feruloyl-5-caffeoylquinate?
The molecular weight of Methyl 4-feruloyl-5-caffeoylquinate is 544.16 g/mol.
Where can I buy Methyl 4-feruloyl-5-caffeoylquinate?
You can request a quote for Methyl 4-feruloyl-5-caffeoylquinate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 4-feruloyl-5-caffeoylquinate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 4-feruloyl-5-caffeoylquinate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.