(2E)-1-{3-heptyl-4-hydroxy-2-[hydroxy(4-hydroxyphenyl)methyl]-6-methoxy-2,3-dihydro-1-benzofuran-5-yl}-3-(4-hydroxyphenyl)prop-2-en-1-one

• ChemBase ID: 305968
• Molecular Formular: C32H36O7
• Molecular Mass: 532.62404
• Monoisotopic Mass: 532.24610349
• SMILES: c12c(c(c(c(c1)OC)C(=O)/C=C/c1ccc(cc1)O)O)C(C(O2)C(O)c1ccc(cc1)O)CCCCCCC
• Canonical SMILES: CCCCCCCC1c2c(OC1C(c1ccc(cc1)O)O)cc(c(c2O)C(=O)/C=C/c1ccc(cc1)O)OC
• InChI: InChI=1S/C32H36O7/c1-3-4-5-6-7-8-24-28-27(39-32(24)30(36)21-12-16-23(34)17-13-21)19-26(38-2)29(31(28)37)25(35)18-11-20-9-14-22(33)15-10-20/h9-19,24,30,32-34,36-37H,3-8H2,1-2H3/b18-11+
• InChIKey: DGBBPKVCVQWQJF-WOJGMQOQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-{3-heptyl-4-hydroxy-2-[hydroxy(4-hydroxyphenyl)methyl]-6-methoxy-2,3-dihydro-1-benzofuran-5-yl}-3-(4-hydroxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-{3-heptyl-4-hydroxy-2-[hydroxy(4-hydroxyphenyl)methyl]-6-methoxy-2,3-dihydro-1-benzofuran-5-yl}-3-(4-hydroxyphenyl)prop-2-en-1-one
• Synonyms: BBP02637

CALCULATED PROPERTIES

• Acid pKa: 7.510567
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 7.5362782
• LogD (pH = 7.4): 7.287989
• Log P: 7.5404654
• Molar Refractivity: 151.3786 cm^3
• Polarizability: 58.155483 Å^3
• Polar Surface Area: 116.45 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder