methyl 2-methyl-5-[(2-methylpropanoyl)oxy]-1-benzofuran-3-carboxylate

• ChemBase ID: 187245
• Molecular Formular: C15H16O5
• Molecular Mass: 276.28454
• Monoisotopic Mass: 276.09977361
• SMILES: c1(c(oc2c1cc(OC(=O)C(C)C)cc2)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(C)oc2c1cc(cc2)OC(=O)C(C)C
• InChI: InChI=1S/C15H16O5/c1-8(2)14(16)20-10-5-6-12-11(7-10)13(9(3)19-12)15(17)18-4/h5-8H,1-4H3
• InChIKey: FLSFUJWMRNCXAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-5-[(2-methylpropanoyl)oxy]-1-benzofuran-3-carboxylate
• IUPAC Traditional name: methyl 2-methyl-5-[(2-methylpropanoyl)oxy]-1-benzofuran-3-carboxylate

Database IDs

• PubChem SID: 164243155
• PubChem CID: 854556

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1861906
• LogD (pH = 7.4): 3.1861906
• Log P: 3.1861906
• Molar Refractivity: 72.4079 cm^3
• Polarizability: 29.016548 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds