3a,6,6-trimethyl-4,5-dihydro-3H-1-benzofuran-2-one
TL;DR: 3a,6,6-trimethyl-4,5-dihydro-3H-1-benzofuran-2-one (CAS 16778-26-0) is a chemical compound with molecular formula C11H16O2 and molecular weight 180.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3a,6,6-trimethyl-4,5-dihydro-3H-1-benzofuran-2-one
Also Known As: 3a,6,6-trimethyl-4,5-dihydro-3H-1-benzofuran-2-one, 3a,4,5,6-Tetrahydro-3a,6,6-trimethylbenzofuran-2(3H)-one, 1,4,4-Trimethylcyclohexan-2-oneacetic acid enol lactone, 2(3H)-Benzofuranone, 3a,4,5,6-tetrahydro-3a,6,6-trimethyl-, 3a,6,6-trimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-2-one
| Molecular Formula | C11H16O2 |
|---|---|
| Molecular Weight | 180.12 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 180.11504 |
| Heavy Atoms | 13 |
| Complexity | 288.0 |
Chemical Identifiers
| CAS Number | 16778-26-0 |
|---|---|
| SMILES | CC1(CCC2(CC(=O)OC2=C1)C)C |
| InChIKey | NCBAGYYDKGFEFQ-UHFFFAOYSA-N |
Product Overview
3a,6,6-trimethyl-4,5-dihydro-3H-1-benzofuran-2-one (CAS 16778-26-0), with molecular formula C11H16O2 and molecular weight 180.12 g/mol. IUPAC: 3a,6,6-trimethyl-4,5-dihydro-3H-1-benzofuran-2-one.
Chemical Property Profile of 3a,6,6-trimethyl-4,5-dihydro-3H-1-benzofuran-2-one
Property Insights of 3a,6,6-trimethyl-4,5-dihydro-3H-1-benzofuran-2-one
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3a,6,6-trimethyl-4,5-dihydro-3H-1-benzofuran-2-one. With a topological polar surface area (TPSA) of 26.3 Ų, 3a,6,6-trimethyl-4,5-dihydro-3H-1-benzofuran-2-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3a,6,6-trimethyl-4,5-dihydro-3H-1-benzofuran-2-one 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 3a,6,6-trimethyl-4,5-dihydro-3H-1-benzofuran-2-one?
The CAS number of 3a,6,6-trimethyl-4,5-dihydro-3H-1-benzofuran-2-one is 16778-26-0.
What is the molecular formula of 3a,6,6-trimethyl-4,5-dihydro-3H-1-benzofuran-2-one?
The molecular formula of 3a,6,6-trimethyl-4,5-dihydro-3H-1-benzofuran-2-one is C11H16O2.
What is the molecular weight of 3a,6,6-trimethyl-4,5-dihydro-3H-1-benzofuran-2-one?
The molecular weight of 3a,6,6-trimethyl-4,5-dihydro-3H-1-benzofuran-2-one is 180.12 g/mol.
Where can I buy 3a,6,6-trimethyl-4,5-dihydro-3H-1-benzofuran-2-one?
You can request a quote for 3a,6,6-trimethyl-4,5-dihydro-3H-1-benzofuran-2-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3a,6,6-trimethyl-4,5-dihydro-3H-1-benzofuran-2-one?
Yes, KEHONG BIO provides custom synthesis services for 3a,6,6-trimethyl-4,5-dihydro-3H-1-benzofuran-2-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.