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

• ChemBase ID: 212159
• Molecular Formular: C18H18O5
• Molecular Mass: 314.33252
• Monoisotopic Mass: 314.11542368
• SMILES: c12c(c(oc1CC(CC2=O)c1ccc(cc1)OC)C(=O)OC)C
• Canonical SMILES: COc1ccc(cc1)C1CC(=O)c2c(C1)oc(c2C)C(=O)OC
• InChI: InChI=1S/C18H18O5/c1-10-16-14(19)8-12(11-4-6-13(21-2)7-5-11)9-15(16)23-17(10)18(20)22-3/h4-7,12H,8-9H2,1-3H3
• InChIKey: TWUZBTKJFURUHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268069
• PubChem CID: 4964295

CALCULATED PROPERTIES

• Acid pKa: 14.746282
• 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: 32.14653 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