3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-4H-chromen-4-one

• ChemBase编号: 306068
• 分子式: C25H26O6
• 平均质量: 422.47034
• 单一同位素质量: 422.17293855
• SMILES: c1(cc(c2c(c1CC(C(=C)C)CC=C(C)C)oc(c(c2=O)O)c1ccc(cc1)O)O)O
• Canonical SMILES: CC(=CCC(C(=C)C)Cc1c(O)cc(c2c1oc(c1ccc(cc1)O)c(c2=O)O)O)C
• InChI: InChI=1S/C25H26O6/c1-13(2)5-6-16(14(3)4)11-18-19(27)12-20(28)21-22(29)23(30)24(31-25(18)21)15-7-9-17(26)10-8-15/h5,7-10,12,16,26-28,30H,3,6,11H2,1-2,4H3
• InChIKey: RLJJIYPLHFCLRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-4H-chromen-4-one
• IUPAC传统名: 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]chromen-4-one
• 别名: 8-Lavandulylkaempferol

登记号

• CAS号: 883859-83-4

理论计算性质

• Acid pKa: 6.6778774
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 5.7207527
• LogD (pH = 7.4): 4.899894
• Log P: 5.7485304
• 摩尔折射率: 121.8018 cm^3
• 极化性: 45.552147 Å^3
• 极化表面积: 107.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow powder