Cetraric acid
TL;DR: Cetraric acid (CAS 489-49-6) is a chemical compound with molecular formula C20H18O9 and molecular weight 402.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(ethoxymethyl)-10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid
Also Known As: Cetraric acid, Cetrarin, STICTIN, CETRARIC ACID [MI], EINECS 207-697-2
| Molecular Formula | C20H18O9 |
|---|---|
| Molecular Weight | 402.10 g/mol |
| LogP | 3.08674 |
| Topological Polar Surface Area | 139.59 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 5 |
| Exact Mass | 402.0951 |
| Heavy Atoms | 29 |
| Complexity | 1053.1381 |
Chemical Identifiers
| CAS Number | 489-49-6 |
|---|---|
| SMILES | CCOCC1=C(C(=C(C2=C1OC(=O)C3=C(O2)C(=C(C=C3C)O)C=O)C)C(=O)O)O |
Product Overview
Cetraric acid (CAS 489-49-6), with molecular formula C20H18O9 and molecular weight 402.10 g/mol. IUPAC: 4-(ethoxymethyl)-10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid.
Chemical Property Profile of Cetraric acid
Property Insights of Cetraric acid
The XLogP value of 3.08674 indicates that Cetraric acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 139.59 Ų falls within the moderate polarity range, balancing permeability and solubility for Cetraric acid. Following Lipinski's Rule of Five, Cetraric acid has 3 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 Cetraric acid?
The CAS number of Cetraric acid is 489-49-6.
What is the molecular formula of Cetraric acid?
The molecular formula of Cetraric acid is C20H18O9.
What is the molecular weight of Cetraric acid?
The molecular weight of Cetraric acid is 402.10 g/mol.
Where can I buy Cetraric acid?
You can request a quote for Cetraric acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Cetraric acid?
Yes, KEHONG BIO provides custom synthesis services for Cetraric acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.