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

• ChemBase ID: 211300
• Molecular Formular: C18H18O5
• Molecular Mass: 314.33252
• Monoisotopic Mass: 314.11542368
• SMILES: c12c(c(oc1CC(CC2=O)c1c(OC)cccc1)C(=O)OC)C
• Canonical SMILES: COC(=O)c1oc2c(c1C)C(=O)CC(C2)c1ccccc1OC
• InChI: InChI=1S/C18H18O5/c1-10-16-13(19)8-11(12-6-4-5-7-14(12)21-2)9-15(16)23-17(10)18(20)22-3/h4-7,11H,8-9H2,1-3H3
• InChIKey: SGDAZRUGVPXFCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267210
• PubChem CID: 4838055

CALCULATED PROPERTIES

• Acid pKa: 14.809817
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8855152
• LogD (pH = 7.4): 2.8855152
• Log P: 2.8855152
• Molar Refractivity: 84.9224 cm^3
• Polarizability: 32.218796 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds