3,4,5,6,7,8-Hexahydrocoumarin
TL;DR: 3,4,5,6,7,8-Hexahydrocoumarin (CAS 700-82-3) is a chemical compound with molecular formula C9H12O2 and molecular weight 152.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3,4,5,6,7,8-hexahydrochromen-2-one
Also Known As: Hexahydrocoumarin, 3,4,5,6,7,8-Hexahydrocoumarin, 3,4,5,6,7,8-Hexahydro-2H-1-benzopyran-2-one, 3,4,5,6,7,8-hexahydrochromen-2-one, 3,4,5,6,7,8-hexahydro-2H-chromen-2-one
| Molecular Formula | C9H12O2 |
|---|---|
| Molecular Weight | 152.08 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 152.08372 |
| Heavy Atoms | 11 |
| Complexity | 216.0 |
Chemical Identifiers
| CAS Number | 700-82-3 |
|---|---|
| SMILES | C1CCC2=C(C1)CCC(=O)O2 |
| InChIKey | ODFRBYOJLDRSKF-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3,4,5,6,7,8-Hexahydrocoumarin (CAS 700-82-3), with molecular formula C9H12O2 and molecular weight 152.08 g/mol. IUPAC: 3,4,5,6,7,8-hexahydrochromen-2-one.
Chemical Property Profile of 3,4,5,6,7,8-Hexahydrocoumarin
Property Insights of 3,4,5,6,7,8-Hexahydrocoumarin
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,4,5,6,7,8-Hexahydrocoumarin. With a topological polar surface area (TPSA) of 26.3 Ų, 3,4,5,6,7,8-Hexahydrocoumarin exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,4,5,6,7,8-Hexahydrocoumarin 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 3,4,5,6,7,8-Hexahydrocoumarin?
The CAS number of 3,4,5,6,7,8-Hexahydrocoumarin is 700-82-3.
What is the molecular formula of 3,4,5,6,7,8-Hexahydrocoumarin?
The molecular formula of 3,4,5,6,7,8-Hexahydrocoumarin is C9H12O2.
What is the molecular weight of 3,4,5,6,7,8-Hexahydrocoumarin?
The molecular weight of 3,4,5,6,7,8-Hexahydrocoumarin is 152.08 g/mol.
Where can I buy 3,4,5,6,7,8-Hexahydrocoumarin?
You can request a quote for 3,4,5,6,7,8-Hexahydrocoumarin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,4,5,6,7,8-Hexahydrocoumarin?
Yes, KEHONG BIO provides custom synthesis services for 3,4,5,6,7,8-Hexahydrocoumarin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.