2-(3,4-dihydroxyphenyl)-8-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-3-methoxy-4H-chromen-4-one

• ChemBase编号: 305775
• 分子式: C26H28O7
• 平均质量: 452.49632
• 单一同位素质量: 452.18350324
• SMILES: c1(cc(c2c(c1C/C=C(/CCC=C(C)C)\C)oc(c(c2=O)OC)c1cc(c(cc1)O)O)O)O
• Canonical SMILES: COc1c(oc2c(c1=O)c(O)cc(c2C/C=C(/CCC=C(C)C)\C)O)c1ccc(c(c1)O)O
• InChI: InChI=1S/C26H28O7/c1-14(2)6-5-7-15(3)8-10-17-19(28)13-21(30)22-23(31)26(32-4)24(33-25(17)22)16-9-11-18(27)20(29)12-16/h6,8-9,11-13,27-30H,5,7,10H2,1-4H3/b15-8+
• InChIKey: AHZUPZUDBQBABD-OVCLIPMQSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dihydroxyphenyl)-8-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-3-methoxy-4H-chromen-4-one
• IUPAC传统名: 2-(3,4-dihydroxyphenyl)-8-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-3-methoxychromen-4-one
• 别名: BBP02372

理论计算性质

• Acid pKa: 6.2123027
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 5.5807443
• LogD (pH = 7.4): 4.3573074
• Log P: 5.657408
• 摩尔折射率: 129.6588 cm^3
• 极化性: 48.15401 Å^3
• 极化表面积: 116.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow powder