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

• ChemBase ID: 184965
• Molecular Formular: C13H14O5
• Molecular Mass: 250.24726
• Monoisotopic Mass: 250.08412355
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)CC(=O)C
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2CC(=O)C
• InChI: InChI=1S/C13H14O5/c1-7(14)6-10-8-4-5-9(16-2)12(17-3)11(8)13(15)18-10/h4-5,10H,6H2,1-3H3
• InChIKey: JGEKUZOZKUYNLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240875
• PubChem CID: 3839162

CALCULATED PROPERTIES

• Acid pKa: 13.968904
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3169962
• LogD (pH = 7.4): 1.3169961
• Log P: 1.3169962
• Molar Refractivity: 63.5696 cm^3
• Polarizability: 24.70961 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds