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

• ChemBase ID: 183978
• Molecular Formular: C14H16O5
• Molecular Mass: 264.27384
• Monoisotopic Mass: 264.09977361
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)CC(=O)CC
• Canonical SMILES: CCC(=O)CC1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C14H16O5/c1-4-8(15)7-11-9-5-6-10(17-2)13(18-3)12(9)14(16)19-11/h5-6,11H,4,7H2,1-3H3
• InChIKey: QARVRSOOYSTOLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239888
• PubChem CID: 4309498

CALCULATED PROPERTIES

• Acid pKa: 13.954201
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.017532
• LogD (pH = 7.4): 2.0175319
• Log P: 2.017532
• Molar Refractivity: 68.1965 cm^3
• Polarizability: 26.539387 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds