(2E)-1-[5-hydroxy-2-(3-hydroxy-4-methylpent-4-en-1-yl)-7-methoxy-2-methyl-2H-chromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

• ChemBase编号: 306350
• 分子式: C26H28O6
• 平均质量: 436.49692
• 单一同位素质量: 436.18858862
• SMILES: c12c(c(c(c(c1)OC)C(=O)/C=C/c1ccc(cc1)O)O)C=CC(O2)(CCC(C(=C)C)O)C
• Canonical SMILES: COc1cc2OC(C)(CCC(C(=C)C)O)C=Cc2c(c1C(=O)/C=C/c1ccc(cc1)O)O
• InChI: InChI=1S/C26H28O6/c1-16(2)20(28)12-14-26(3)13-11-19-22(32-26)15-23(31-4)24(25(19)30)21(29)10-7-17-5-8-18(27)9-6-17/h5-11,13,15,20,27-28,30H,1,12,14H2,2-4H3/b10-7+
• InChIKey: UXOHDTSKWKSNCQ-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-[5-hydroxy-2-(3-hydroxy-4-methylpent-4-en-1-yl)-7-methoxy-2-methyl-2H-chromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-[5-hydroxy-2-(3-hydroxy-4-methylpent-4-en-1-yl)-7-methoxy-2-methylchromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
• 别名: BBP03180

理论计算性质

• Acid pKa: 7.0801187
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 5.229753
• LogD (pH = 7.4): 4.751681
• Log P: 5.240937
• 摩尔折射率: 125.864 cm^3
• 极化性: 47.631897 Å^3
• 极化表面积: 96.22 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