(2E)-1-{2,4-dihydroxy-3-[(1S,2E)-1-(4-hydroxyphenyl)dec-2-en-1-yl]-6-methoxyphenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one

• ChemBase ID: 305498
• Molecular Formular: C32H36O6
• Molecular Mass: 516.62464
• Monoisotopic Mass: 516.25118887
• SMILES: c1(c(c(c(c(c1)OC)C(=O)/C=C/c1ccc(cc1)O)O)[C@@H](/C=C/CCCCCCC)c1ccc(cc1)O)O
• Canonical SMILES: CCCCCCC/C=C/[C@H](c1c(O)cc(c(c1O)C(=O)/C=C/c1ccc(cc1)O)OC)c1ccc(cc1)O
• InChI: InChI=1S/C32H36O6/c1-3-4-5-6-7-8-9-10-26(23-14-18-25(34)19-15-23)30-28(36)21-29(38-2)31(32(30)37)27(35)20-13-22-11-16-24(33)17-12-22/h9-21,26,33-34,36-37H,3-8H2,1-2H3/b10-9+,20-13+/t26-/m0/s1
• InChIKey: FKJLOLGRGDUOPS-UPVHLIOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-{2,4-dihydroxy-3-[(1S,2E)-1-(4-hydroxyphenyl)dec-2-en-1-yl]-6-methoxyphenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-{2,4-dihydroxy-3-[(1S,2E)-1-(4-hydroxyphenyl)dec-2-en-1-yl]-6-methoxyphenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one
• Synonyms: BBP02012

CALCULATED PROPERTIES

• Acid pKa: 6.9425983
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 8.726542
• LogD (pH = 7.4): 8.132525
• Log P: 8.741834
• Molar Refractivity: 153.4742 cm^3
• Polarizability: 58.03314 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder