3,3',4-Tri-O-methylellagic acid
TL;DR: 3,3',4-Tri-O-methylellagic acid (CAS 5145-53-9) is a chemical compound with molecular formula C17H12O8 and molecular weight 344.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-hydroxy-7,13,14-trimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
Also Known As: Combretum caffrum, 2,3,8-Tri-O-methylellagic acid, 3,7,8-Tri-O-methylellagic acid, 3,3',4-tri-o-methylellagic acid, 3,3',4-O-Trimethylellagic acid
| Molecular Formula | C17H12O8 |
|---|---|
| Molecular Weight | 344.05 g/mol |
| LogP | 2.2218 |
| Topological Polar Surface Area | 108.34 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 3 |
| Exact Mass | 344.05322 |
| Heavy Atoms | 25 |
| Complexity | 1247.5781 |
Chemical Identifiers
| CAS Number | 5145-53-9 |
|---|---|
| SMILES | COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4OC)O)C(=O)O2)OC |
Product Overview
3,3',4-Tri-O-methylellagic acid (CAS 5145-53-9), with molecular formula C17H12O8 and molecular weight 344.05 g/mol. IUPAC: 6-hydroxy-7,13,14-trimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione.
Chemical Property Profile of 3,3',4-Tri-O-methylellagic acid
Property Insights of 3,3',4-Tri-O-methylellagic acid
The XLogP value of 2.2218 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,3',4-Tri-O-methylellagic acid. The TPSA of 108.34 Ų falls within the moderate polarity range, balancing permeability and solubility for 3,3',4-Tri-O-methylellagic acid. Following Lipinski's Rule of Five, 3,3',4-Tri-O-methylellagic acid has 1 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3,3',4-Tri-O-methylellagic acid?
The CAS number of 3,3',4-Tri-O-methylellagic acid is 5145-53-9.
What is the molecular formula of 3,3',4-Tri-O-methylellagic acid?
The molecular formula of 3,3',4-Tri-O-methylellagic acid is C17H12O8.
What is the molecular weight of 3,3',4-Tri-O-methylellagic acid?
The molecular weight of 3,3',4-Tri-O-methylellagic acid is 344.05 g/mol.
Where can I buy 3,3',4-Tri-O-methylellagic acid?
You can request a quote for 3,3',4-Tri-O-methylellagic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,3',4-Tri-O-methylellagic acid?
Yes, KEHONG BIO provides custom synthesis services for 3,3',4-Tri-O-methylellagic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.