Hexahydrophthalide
TL;DR: Hexahydrophthalide (CAS 7702-72-9) is a chemical compound with molecular formula C8H12O2 and molecular weight 140.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
Also Known As: hexahydrophthalide, 1-Isobenzofuranone, hexahydro-, octahydro-2-benzofuran-1-one, Hexahydroisobenzofuran-1(3H)-one, 8-oxabicyclo[4,3,0]nonane-7-one
| Molecular Formula | C8H12O2 |
|---|---|
| Molecular Weight | 140.08 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 140.08372 |
| Heavy Atoms | 10 |
| Complexity | 153.0 |
Chemical Identifiers
| CAS Number | 7702-72-9 |
|---|---|
| SMILES | C1CCC2C(C1)COC2=O |
| InChIKey | WLYUMBPDHPMKHM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Hexahydrophthalide (CAS 7702-72-9), with molecular formula C8H12O2 and molecular weight 140.08 g/mol. IUPAC: 3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.
Chemical Property Profile of Hexahydrophthalide
Property Insights of Hexahydrophthalide
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Hexahydrophthalide. With a topological polar surface area (TPSA) of 26.3 Ų, Hexahydrophthalide exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Hexahydrophthalide has 0 hydrogen bond donor(s) and 2 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 Hexahydrophthalide?
The CAS number of Hexahydrophthalide is 7702-72-9.
What is the molecular formula of Hexahydrophthalide?
The molecular formula of Hexahydrophthalide is C8H12O2.
What is the molecular weight of Hexahydrophthalide?
The molecular weight of Hexahydrophthalide is 140.08 g/mol.
Where can I buy Hexahydrophthalide?
You can request a quote for Hexahydrophthalide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Hexahydrophthalide?
Yes, KEHONG BIO provides custom synthesis services for Hexahydrophthalide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.