(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编号: 305498
• 分子式: C32H36O6
• 平均质量: 516.62464
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (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传统名: (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
• 别名: BBP02012

理论计算性质

• Acid pKa: 6.9425983
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 8.726542
• LogD (pH = 7.4): 8.132525
• Log P: 8.741834
• 摩尔折射率: 153.4742 cm^3
• 极化性: 58.03314 Å^3
• 极化表面积: 107.22 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow powder