(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-7-methyl-6-(2-oxopropoxy)-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 209678
• Molecular Formular: C20H16O6
• Molecular Mass: 352.33744
• Monoisotopic Mass: 352.09468823
• SMILES: c12O/C(=C\c3cc4c(OCO4)cc3)/C(=O)c1ccc(c2C)OCC(=O)C
• Canonical SMILES: CC(=O)COc1ccc2c(c1C)O/C(=C\c1ccc3c(c1)OCO3)/C2=O
• InChI: InChI=1S/C20H16O6/c1-11(21)9-23-15-6-4-14-19(22)18(26-20(14)12(15)2)8-13-3-5-16-17(7-13)25-10-24-16/h3-8H,9-10H2,1-2H3/b18-8-
• InChIKey: OGFAYYQBZGNSSO-LSCVHKIXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-7-methyl-6-(2-oxopropoxy)-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-7-methyl-6-(2-oxopropoxy)-1-benzofuran-3-one

Database IDs

• PubChem SID: 164265588
• PubChem CID: 1787268

CALCULATED PROPERTIES

• Acid pKa: 18.275751
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.9888668
• LogD (pH = 7.4): 2.9888668
• Log P: 2.9888668
• Molar Refractivity: 93.9533 cm^3
• Polarizability: 35.803444 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds