(2E)-1-{3-heptyl-4-hydroxy-2-[hydroxy(4-hydroxyphenyl)methyl]-6-methoxy-2,3-dihydro-1-benzofuran-5-yl}-3-(4-hydroxyphenyl)prop-2-en-1-one

• ChemBase编号: 305968
• 分子式: C32H36O7
• 平均质量: 532.62404
• 单一同位素质量: 532.24610349
• SMILES: c12c(c(c(c(c1)OC)C(=O)/C=C/c1ccc(cc1)O)O)C(C(O2)C(O)c1ccc(cc1)O)CCCCCCC
• Canonical SMILES: CCCCCCCC1c2c(OC1C(c1ccc(cc1)O)O)cc(c(c2O)C(=O)/C=C/c1ccc(cc1)O)OC
• InChI: InChI=1S/C32H36O7/c1-3-4-5-6-7-8-24-28-27(39-32(24)30(36)21-12-16-23(34)17-13-21)19-26(38-2)29(31(28)37)25(35)18-11-20-9-14-22(33)15-10-20/h9-19,24,30,32-34,36-37H,3-8H2,1-2H3/b18-11+
• InChIKey: DGBBPKVCVQWQJF-WOJGMQOQSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-{3-heptyl-4-hydroxy-2-[hydroxy(4-hydroxyphenyl)methyl]-6-methoxy-2,3-dihydro-1-benzofuran-5-yl}-3-(4-hydroxyphenyl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-{3-heptyl-4-hydroxy-2-[hydroxy(4-hydroxyphenyl)methyl]-6-methoxy-2,3-dihydro-1-benzofuran-5-yl}-3-(4-hydroxyphenyl)prop-2-en-1-one
• 别名: BBP02637

理论计算性质

• Acid pKa: 7.510567
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 7.5362782
• LogD (pH = 7.4): 7.287989
• Log P: 7.5404654
• 摩尔折射率: 151.3786 cm^3
• 极化性: 58.155483 Å^3
• 极化表面积: 116.45 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow powder