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

• ChemBase ID: 211543
• Molecular Formular: C19H20O6
• Molecular Mass: 344.3585
• Monoisotopic Mass: 344.12598836
• SMILES: c12c(c(oc1CC(CC2=O)c1cc(c(cc1)OC)OC)C(=O)OC)C
• Canonical SMILES: COC(=O)c1oc2c(c1C)C(=O)CC(C2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C19H20O6/c1-10-17-13(20)7-12(9-16(17)25-18(10)19(21)24-4)11-5-6-14(22-2)15(8-11)23-3/h5-6,8,12H,7,9H2,1-4H3
• InChIKey: PXNXKTMSQOWERD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267453
• PubChem CID: 3165034

CALCULATED PROPERTIES

• Acid pKa: 15.2382
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7278438
• LogD (pH = 7.4): 2.7278438
• Log P: 2.7278438
• Molar Refractivity: 91.3856 cm^3
• Polarizability: 34.761112 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds