Methyl 3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate
TL;DR: Methyl 3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate (CAS 577959-88-7) is a chemical compound with molecular formula C13H16O4 and molecular weight 236.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxylate
Also Known As: methyl 3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate, methyl 3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydrobenzofuran-2-carboxylate, methyl 3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxylate, methyl 3,6,6-trimethyl-4-oxo-5,6,7-trihydrobenzo[2,1-d]furan-2-carboxylate
| Molecular Formula | C13H16O4 |
|---|---|
| Molecular Weight | 236.10 g/mol |
| LogP | 2.52972 |
| Topological Polar Surface Area | 56.51 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 236.10486 |
| Heavy Atoms | 17 |
| Complexity | 493.7629 |
Chemical Identifiers
| CAS Number | 577959-88-7 |
|---|---|
| SMILES | CC1=C(OC2=C1C(=O)CC(C2)(C)C)C(=O)OC |
Product Overview
Methyl 3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate (CAS 577959-88-7), with molecular formula C13H16O4 and molecular weight 236.10 g/mol. IUPAC: methyl 3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxylate.
Chemical Property Profile of Methyl 3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate
Property Insights of Methyl 3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate
The XLogP value of 2.52972 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate. With a topological polar surface area (TPSA) of 56.51 Ų, Methyl 3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate has 0 hydrogen bond donor(s) and 4 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 Methyl 3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate?
The CAS number of Methyl 3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate is 577959-88-7.
What is the molecular formula of Methyl 3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate?
The molecular formula of Methyl 3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate is C13H16O4.
What is the molecular weight of Methyl 3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate?
The molecular weight of Methyl 3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate is 236.10 g/mol.
Where can I buy Methyl 3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate?
You can request a quote for Methyl 3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.