3-(2-cyclopropyl-2-oxoethyl)-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 180779
• Molecular Formular: C15H16O5
• Molecular Mass: 276.28454
• Monoisotopic Mass: 276.09977361
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)CC(=O)C1CC1
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2CC(=O)C1CC1
• InChI: InChI=1S/C15H16O5/c1-18-11-6-5-9-12(7-10(16)8-3-4-8)20-15(17)13(9)14(11)19-2/h5-6,8,12H,3-4,7H2,1-2H3
• InChIKey: MVHBVSAQWOIFMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-cyclopropyl-2-oxoethyl)-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 3-(2-cyclopropyl-2-oxoethyl)-6,7-dimethoxy-3H-2-benzofuran-1-one

Database IDs

• PubChem SID: 164236689
• PubChem CID: 3350949

CALCULATED PROPERTIES

• Acid pKa: 13.936933
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0967925
• LogD (pH = 7.4): 2.0967922
• Log P: 2.0967925
• Molar Refractivity: 70.9688 cm^3
• Polarizability: 27.655584 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds