(2E)-1-[(2R,3R,4S)-4-heptyl-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

• ChemBase ID: 305620
• Molecular Formular: C32H36O7
• Molecular Mass: 532.62404
• Monoisotopic Mass: 532.24610349
• SMILES: C(=C\c1ccc(cc1)O)/C(=O)c1c(cc(c2c1O[C@@H]([C@@H]([C@H]2CCCCCCC)O)c1ccc(cc1)O)O)OC
• Canonical SMILES: CCCCCCC[C@H]1c2c(O)cc(c(c2O[C@@H]([C@@H]1O)c1ccc(cc1)O)C(=O)/C=C/c1ccc(cc1)O)OC
• InChI: InChI=1S/C32H36O7/c1-3-4-5-6-7-8-24-28-26(36)19-27(38-2)29(25(35)18-11-20-9-14-22(33)15-10-20)32(28)39-31(30(24)37)21-12-16-23(34)17-13-21/h9-19,24,30-31,33-34,36-37H,3-8H2,1-2H3/b18-11+/t24-,30+,31+/m0/s1
• InChIKey: QZQFHDWHYTULMC-AGGQOOGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[(2R,3R,4S)-4-heptyl-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[(2R,3R,4S)-4-heptyl-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
• Synonyms: BBP02179

CALCULATED PROPERTIES

• Acid pKa: 8.223683
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 6.889651
• LogD (pH = 7.4): 6.8286777
• Log P: 6.8904653
• Molar Refractivity: 151.3786 cm^3
• Polarizability: 58.155277 Å^3
• Polar Surface Area: 116.45 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder