3-O-Galloylshikimic Acid
TL;DR: 3-O-Galloylshikimic Acid (CAS 110082-91-2) is a chemical compound with molecular formula C14H14O9 and molecular weight 326.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3R,4R,5R)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid
Also Known As: 5-Galloylshikimic acid, 3-O-Galloylshikimic acid, 5-0-Galloylshikimicacid, (3R,4R,5R)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid, Benzoic acid, 3,4,5-trihydroxy-, (1R,5R,6R)-3-carboxy-5,6-dihydroxy-3-cyclohexen-1-yl ester
| Molecular Formula | C14H14O9 |
|---|---|
| Molecular Weight | 326.06 g/mol |
| LogP | -0.6 |
| Topological Polar Surface Area | 165.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 4 |
| Exact Mass | 326.06378 |
| Heavy Atoms | 23 |
| Complexity | 490.0 |
Chemical Identifiers
| CAS Number | 110082-91-2 |
|---|---|
| SMILES | C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O |
| InChIKey | NTNQTAISNHFKRA-CKYFFXLPSA-N |
Product Overview
3-O-Galloylshikimic Acid (CAS 110082-91-2), with molecular formula C14H14O9 and molecular weight 326.06 g/mol. IUPAC: (3R,4R,5R)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid.
Chemical Property Profile of 3-O-Galloylshikimic Acid
Property Insights of 3-O-Galloylshikimic Acid
The XLogP value of -0.6 indicates that 3-O-Galloylshikimic Acid is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 165.0 Ų indicates high polarity, suggesting 3-O-Galloylshikimic Acid may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3-O-Galloylshikimic Acid 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 3-O-Galloylshikimic Acid?
The CAS number of 3-O-Galloylshikimic Acid is 110082-91-2.
What is the molecular formula of 3-O-Galloylshikimic Acid?
The molecular formula of 3-O-Galloylshikimic Acid is C14H14O9.
What is the molecular weight of 3-O-Galloylshikimic Acid?
The molecular weight of 3-O-Galloylshikimic Acid is 326.06 g/mol.
Where can I buy 3-O-Galloylshikimic Acid?
You can request a quote for 3-O-Galloylshikimic Acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-O-Galloylshikimic Acid?
Yes, KEHONG BIO provides custom synthesis services for 3-O-Galloylshikimic Acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.