3-benzyl-3,5,6-trihydroxy-4-methoxy-7-(3-phenylpropanoyl)-2,3-dihydro-1-benzofuran-2-one

• ChemBase ID: 304805
• Molecular Formular: C25H22O7
• Molecular Mass: 434.43798
• Monoisotopic Mass: 434.13655304
• SMILES: c1(c(c(c(c2c1C(C(=O)O2)(Cc1ccccc1)O)C(=O)CCc1ccccc1)O)O)OC
• Canonical SMILES: COc1c(O)c(O)c(c2c1C(O)(Cc1ccccc1)C(=O)O2)C(=O)CCc1ccccc1
• InChI: InChI=1S/C25H22O7/c1-31-23-19-22(32-24(29)25(19,30)14-16-10-6-3-7-11-16)18(20(27)21(23)28)17(26)13-12-15-8-4-2-5-9-15/h2-11,27-28,30H,12-14H2,1H3
• InChIKey: BBSLKWWAZBVCQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-3,5,6-trihydroxy-4-methoxy-7-(3-phenylpropanoyl)-2,3-dihydro-1-benzofuran-2-one
• IUPAC Traditional name: 3-benzyl-3,5,6-trihydroxy-4-methoxy-7-(3-phenylpropanoyl)-1-benzofuran-2-one
• Synonyms: BBP01093

CALCULATED PROPERTIES

• Acid pKa: 8.758352
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 4.537051
• LogD (pH = 7.4): 4.518829
• Log P: 4.5372887
• Molar Refractivity: 116.6755 cm^3
• Polarizability: 44.998684 Å^3
• Polar Surface Area: 113.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil