(2E)-1-{3-[(1E)-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2,4-dihydroxy-6-methoxyphenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one

• ChemBase编号: 305409
• 分子式: C35H34O7
• 平均质量: 566.64026
• 单一同位素质量: 566.23045343
• SMILES: C(=C\c1ccc(cc1)O)/C(=O)c1c(cc(c(c1O)C(CCCCc1ccc(cc1)O)/C=C/c1ccc(cc1)O)O)OC
• Canonical SMILES: COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1)O)O)C(/C=C/c1ccc(cc1)O)CCCCc1ccc(cc1)O
• InChI: InChI=1S/C35H34O7/c1-42-32-22-31(40)33(35(41)34(32)30(39)21-13-25-11-19-29(38)20-12-25)26(14-6-24-9-17-28(37)18-10-24)5-3-2-4-23-7-15-27(36)16-8-23/h6-22,26,36-38,40-41H,2-5H2,1H3/b14-6+,21-13+
• InChIKey: BCKIYNIEMIFBBI-UDYDBVNLSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-{3-[(1E)-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2,4-dihydroxy-6-methoxyphenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-{3-[(1E)-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2,4-dihydroxy-6-methoxyphenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one
• 别名: BBP01894

理论计算性质

• Acid pKa: 6.9816165
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): 8.7516365
• LogD (pH = 7.4): 8.1863985
• Log P: 8.765635
• 摩尔折射率: 166.3481 cm^3
• 极化性: 62.70372 Å^3
• 极化表面积: 127.45 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