(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编号: 306250
• 分子式: C29H32O4
• 平均质量: 444.56198
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (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传统名: (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
• 别名: BBP03040

理论计算性质

• Acid pKa: 8.73997
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 7.484219
• LogD (pH = 7.4): 7.464955
• Log P: 7.4844675
• 摩尔折射率: 135.7059 cm^3
• 极化性: 51.294 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow powder