(1E,6E)-1,7-bis(4-hydroxyphenyl)-4-[(1R,6R)-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-yl]hepta-1,6-diene-3,5-dione

• ChemBase ID: 306250
• Molecular Formular: C29H32O4
• Molecular Mass: 444.56198
• Monoisotopic Mass: 444.2300595
• SMILES: C(=O)(C(C(=O)/C=C/c1ccc(cc1)O)[C@H]1C=C(CC[C@@H]1C(C)C)C)/C=C/c1ccc(cc1)O
• Canonical SMILES: O=C(C([C@H]1C=C(C)CC[C@@H]1C(C)C)C(=O)/C=C/c1ccc(cc1)O)/C=C/c1ccc(cc1)O
• InChI: InChI=1S/C29H32O4/c1-19(2)25-15-4-20(3)18-26(25)29(27(32)16-9-21-5-11-23(30)12-6-21)28(33)17-10-22-7-13-24(31)14-8-22/h5-14,16-19,25-26,29-31H,4,15H2,1-3H3/b16-9+,17-10+/t25-,26+/m1/s1
• InChIKey: XPEWDUSWUQJRDO-WUDRIEKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E,6E)-1,7-bis(4-hydroxyphenyl)-4-[(1R,6R)-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-yl]hepta-1,6-diene-3,5-dione
• IUPAC Traditional name: (1E,6E)-1,7-bis(4-hydroxyphenyl)-4-[(1R,6R)-6-isopropyl-3-methylcyclohex-2-en-1-yl]hepta-1,6-diene-3,5-dione
• Synonyms: BBP03040

CALCULATED PROPERTIES

• Acid pKa: 8.73997
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 7.484219
• LogD (pH = 7.4): 7.464955
• Log P: 7.4844675
• Molar Refractivity: 135.7059 cm^3
• Polarizability: 51.294 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder