[(2Z)-6-(acetyloxy)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-7-yl]methyl acetate

• ChemBase ID: 222809
• Molecular Formular: C21H16O8
• Molecular Mass: 396.34694
• Monoisotopic Mass: 396.08451747
• SMILES: c12O/C(=C\c3cc4c(OCO4)cc3)/C(=O)c1ccc(c2COC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OCc1c(ccc2c1O/C(=C\c1ccc3c(c1)OCO3)/C2=O)OC(=O)C
• InChI: InChI=1S/C21H16O8/c1-11(22)25-9-15-16(28-12(2)23)6-4-14-20(24)19(29-21(14)15)8-13-3-5-17-18(7-13)27-10-26-17/h3-8H,9-10H2,1-2H3/b19-8-
• InChIKey: LXBPSIKMDKXMGP-UWVJOHFNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2Z)-6-(acetyloxy)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-7-yl]methyl acetate
• IUPAC Traditional name: [(2Z)-6-(acetyloxy)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-7-yl]methyl acetate

Database IDs

• PubChem SID: 164278719
• PubChem CID: 24280371

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.1065445
• LogD (pH = 7.4): 2.1065445
• Log P: 2.1065445
• Molar Refractivity: 99.913 cm^3
• Polarizability: 38.5409 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds