1,3,3a,4,7,7a-Hexahydro-1,3-dioxo-4,7-ethanoisobenzofuran-8-carboxylic acid
TL;DR: 1,3,3a,4,7,7a-Hexahydro-1,3-dioxo-4,7-ethanoisobenzofuran-8-carboxylic acid (CAS 6000-06-2) is a chemical compound with molecular formula C11H10O5 and molecular weight 222.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3,5-dioxo-4-oxatricyclo[5.2.2.02,6]undec-10-ene-8-carboxylic acid
Also Known As: 1,3,3a,4,7,7a-Hexahydro-1,3-dioxo-4,7-ethanoisobenzofuran-8-carboxylic acid, 3,5-dioxo-4-oxatricyclo[5.2.2.02,6]undec-10-ene-8-carboxylic acid, 1,3-Dioxo-1,3,3a,4,7,7a-hexahydro-4,7-ethano-2-benzofuran-8-carboxylic acid, 227-839-7, EINECS 227-839-7
| Molecular Formula | C11H10O5 |
|---|---|
| Molecular Weight | 222.05 g/mol |
| LogP | 0.0 |
| Topological Polar Surface Area | 80.7 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 222.05283 |
| Heavy Atoms | 16 |
| Complexity | 424.0 |
Chemical Identifiers
| CAS Number | 6000-06-2 |
|---|---|
| SMILES | C1C2C=CC(C1C(=O)O)C3C2C(=O)OC3=O |
| InChIKey | VJLYGVPKNHTZKM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,3,3a,4,7,7a-Hexahydro-1,3-dioxo-4,7-ethanoisobenzofuran-8-carboxylic acid (CAS 6000-06-2), with molecular formula C11H10O5 and molecular weight 222.05 g/mol. IUPAC: 3,5-dioxo-4-oxatricyclo[5.2.2.02,6]undec-10-ene-8-carboxylic acid.
Chemical Property Profile of 1,3,3a,4,7,7a-Hexahydro-1,3-dioxo-4,7-ethanoisobenzofuran-8-carboxylic acid
Property Insights of 1,3,3a,4,7,7a-Hexahydro-1,3-dioxo-4,7-ethanoisobenzofuran-8-carboxylic acid
The XLogP value of 0.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,3,3a,4,7,7a-Hexahydro-1,3-dioxo-4,7-ethanoisobenzofuran-8-carboxylic acid. The TPSA of 80.7 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,3,3a,4,7,7a-Hexahydro-1,3-dioxo-4,7-ethanoisobenzofuran-8-carboxylic acid. Following Lipinski's Rule of Five, 1,3,3a,4,7,7a-Hexahydro-1,3-dioxo-4,7-ethanoisobenzofuran-8-carboxylic acid has 1 hydrogen bond donor(s) and 5 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 1,3,3a,4,7,7a-Hexahydro-1,3-dioxo-4,7-ethanoisobenzofuran-8-carboxylic acid?
The CAS number of 1,3,3a,4,7,7a-Hexahydro-1,3-dioxo-4,7-ethanoisobenzofuran-8-carboxylic acid is 6000-06-2.
What is the molecular formula of 1,3,3a,4,7,7a-Hexahydro-1,3-dioxo-4,7-ethanoisobenzofuran-8-carboxylic acid?
The molecular formula of 1,3,3a,4,7,7a-Hexahydro-1,3-dioxo-4,7-ethanoisobenzofuran-8-carboxylic acid is C11H10O5.
What is the molecular weight of 1,3,3a,4,7,7a-Hexahydro-1,3-dioxo-4,7-ethanoisobenzofuran-8-carboxylic acid?
The molecular weight of 1,3,3a,4,7,7a-Hexahydro-1,3-dioxo-4,7-ethanoisobenzofuran-8-carboxylic acid is 222.05 g/mol.
Where can I buy 1,3,3a,4,7,7a-Hexahydro-1,3-dioxo-4,7-ethanoisobenzofuran-8-carboxylic acid?
You can request a quote for 1,3,3a,4,7,7a-Hexahydro-1,3-dioxo-4,7-ethanoisobenzofuran-8-carboxylic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3,3a,4,7,7a-Hexahydro-1,3-dioxo-4,7-ethanoisobenzofuran-8-carboxylic acid?
Yes, KEHONG BIO provides custom synthesis services for 1,3,3a,4,7,7a-Hexahydro-1,3-dioxo-4,7-ethanoisobenzofuran-8-carboxylic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.