methyl 6-(furan-2-yl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate

• ChemBase ID: 213555
• Molecular Formular: C15H14O5
• Molecular Mass: 274.26866
• Monoisotopic Mass: 274.08412355
• SMILES: c12c(c(oc1CC(c1occc1)CC2=O)C(=O)OC)C
• Canonical SMILES: COC(=O)c1oc2c(c1C)C(=O)CC(C2)c1ccco1
• InChI: InChI=1S/C15H14O5/c1-8-13-10(16)6-9(11-4-3-5-19-11)7-12(13)20-14(8)15(17)18-2/h3-5,9H,6-7H2,1-2H3
• InChIKey: OGVJTLPAJJNFEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(furan-2-yl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate
• IUPAC Traditional name: methyl 6-(furan-2-yl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate

Database IDs

• PubChem SID: 164269465
• PubChem CID: 4868451

CALCULATED PROPERTIES

• Acid pKa: 13.707455
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0254793
• LogD (pH = 7.4): 2.025479
• Log P: 2.0254793
• Molar Refractivity: 70.9271 cm^3
• Polarizability: 26.619568 Å^3
• Polar Surface Area: 69.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds