6-tert-Butyloctahydrocoumarin
TL;DR: 6-tert-Butyloctahydrocoumarin (CAS 21197-51-3) is a chemical compound with molecular formula C13H22O2 and molecular weight 210.16199 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
6-tert-butyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
Also Known As: 6-tert-Butyloctahydrocoumarin, 6-tert-butyloctahydro-2h-chromen-2-one, 6-(tert-Butyl)octahydro-2H-chromen-2-one, 6-tert-Butyloctahydro-2H-1-benzopyran-2-one, 6-tert-butyl-octahydro-2H-1-benzopyran-2-one
Technical Specifications
| Molecular Formula | C13H22O2 |
| Molecular Weight | 210.16199 g/mol |
| XLogP | 3.3 |
| Topological Polar Surface Area (TPSA) | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 210.16199 Da |
| Heavy Atoms | 15 |
| Complexity | 252.0 |
| SMILES | CC(C)(C)C1CCC2C(C1)CCC(=O)O2 |
| InChIKey | IPKVISRDFCIXEA-UHFFFAOYSA-N |
Chemical Property Profile of 6-tert-Butyloctahydrocoumarin
Property Insights of 6-tert-Butyloctahydrocoumarin
The XLogP value of 3.3 indicates that 6-tert-Butyloctahydrocoumarin is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, 6-tert-Butyloctahydrocoumarin exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 6-tert-Butyloctahydrocoumarin 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
What is the CAS number of 6-tert-Butyloctahydrocoumarin?
The CAS number of 6-tert-Butyloctahydrocoumarin is 21197-51-3.
What is the molecular formula of 6-tert-Butyloctahydrocoumarin?
The molecular formula of 6-tert-Butyloctahydrocoumarin is C13H22O2.
What is the molecular weight of 6-tert-Butyloctahydrocoumarin?
The molecular weight of 6-tert-Butyloctahydrocoumarin is 210.16199 g/mol.
Where can I buy 6-tert-Butyloctahydrocoumarin?
You can request a quote for 6-tert-Butyloctahydrocoumarin directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 6-tert-Butyloctahydrocoumarin?
Yes, CoreyChem provides custom synthesis services for 6-tert-Butyloctahydrocoumarin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.