3-Caffeoyl-4-sinapoylquinic acid
TL;DR: 3-Caffeoyl-4-sinapoylquinic acid (CAS 110241-35-5) is a chemical compound with molecular formula C27H28O13 and molecular weight 560.153 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
(1S,3S,4S,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
Also Known As: 3-Csqa, 3-Caffeoyl-4-sinapoylquinic acid, (1S,3S,4S,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid, Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,5-dihydroxy-4-((3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl)oxy)-, (1S-(1alpha,3beta(E),4alpha(E),5alpha))-
Technical Specifications
| Molecular Formula | C27H28O13 |
| Molecular Weight | 560.153 g/mol |
| XLogP | 1.8 |
| Topological Polar Surface Area (TPSA) | 210.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 11 |
| Exact Mass | 560.153 Da |
| Heavy Atoms | 40 |
| Complexity | 937.0 |
| SMILES | COC1=CC(=CC(=C1O)OC)/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)O)O)O |
| InChIKey | BEDSGEULUAVXQH-UEMFYZCUSA-N |
Chemical Property Profile of 3-Caffeoyl-4-sinapoylquinic acid
Property Insights of 3-Caffeoyl-4-sinapoylquinic acid
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Caffeoyl-4-sinapoylquinic acid. The TPSA of 210.0 Ų indicates high polarity, suggesting 3-Caffeoyl-4-sinapoylquinic acid may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3-Caffeoyl-4-sinapoylquinic acid has 6 hydrogen bond donor(s) and 13 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of 3-Caffeoyl-4-sinapoylquinic acid?
The CAS number of 3-Caffeoyl-4-sinapoylquinic acid is 110241-35-5.
What is the molecular formula of 3-Caffeoyl-4-sinapoylquinic acid?
The molecular formula of 3-Caffeoyl-4-sinapoylquinic acid is C27H28O13.
What is the molecular weight of 3-Caffeoyl-4-sinapoylquinic acid?
The molecular weight of 3-Caffeoyl-4-sinapoylquinic acid is 560.153 g/mol.
Where can I buy 3-Caffeoyl-4-sinapoylquinic acid?
You can request a quote for 3-Caffeoyl-4-sinapoylquinic acid directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3-Caffeoyl-4-sinapoylquinic acid?
Yes, CoreyChem provides custom synthesis services for 3-Caffeoyl-4-sinapoylquinic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.