3,4-di-O-galloylquinic acid
TL;DR: 3,4-di-O-galloylquinic acid (CAS 86687-37-8) is a chemical compound with molecular formula C21H20O14 and molecular weight 496.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid
Also Known As: 3,4-Di-O-galloylquinic acid, 3,4-Dogqa, 4,5-Digalloylquinic acid, SID:336287030, (1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid
| Molecular Formula | C21H20O14 |
|---|---|
| Molecular Weight | 496.09 g/mol |
| LogP | 0.0 |
| Topological Polar Surface Area | 252.0 Ų |
| Hydrogen Bond Donors | 9 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 7 |
| Exact Mass | 496.0853 |
| Heavy Atoms | 35 |
| Complexity | 781.0 |
Chemical Identifiers
| CAS Number | 86687-37-8 |
|---|---|
| SMILES | C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O |
| InChIKey | SKUCQDOSGKINGP-YQMRLJPGSA-N |
Product Overview
3,4-di-O-galloylquinic acid (CAS 86687-37-8), with molecular formula C21H20O14 and molecular weight 496.09 g/mol. IUPAC: (1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid.
Chemical Property Profile of 3,4-di-O-galloylquinic acid
Property Insights of 3,4-di-O-galloylquinic acid
The XLogP value of 0.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,4-di-O-galloylquinic acid. The TPSA of 252.0 Ų indicates high polarity, suggesting 3,4-di-O-galloylquinic acid may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3,4-di-O-galloylquinic acid has 9 hydrogen bond donor(s) and 14 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3,4-di-O-galloylquinic acid?
The CAS number of 3,4-di-O-galloylquinic acid is 86687-37-8.
What is the molecular formula of 3,4-di-O-galloylquinic acid?
The molecular formula of 3,4-di-O-galloylquinic acid is C21H20O14.
What is the molecular weight of 3,4-di-O-galloylquinic acid?
The molecular weight of 3,4-di-O-galloylquinic acid is 496.09 g/mol.
Where can I buy 3,4-di-O-galloylquinic acid?
You can request a quote for 3,4-di-O-galloylquinic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,4-di-O-galloylquinic acid?
Yes, KEHONG BIO provides custom synthesis services for 3,4-di-O-galloylquinic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.