5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-en-1-yl)phenyl]-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

• ChemBase编号: 306061
• 分子式: C25H26O6
• 平均质量: 422.47034
• 单一同位素质量: 422.17293855
• SMILES: c1(c(c(c2c(c1)occ(c2=O)c1ccc(c(c1)CC(C(=C)C)O)O)O)CC=C(C)C)O
• Canonical SMILES: CC(=CCc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc(c(c1)CC(C(=C)C)O)O)C
• InChI: InChI=1S/C25H26O6/c1-13(2)5-7-17-21(28)11-22-23(24(17)29)25(30)18(12-31-22)15-6-8-19(26)16(9-15)10-20(27)14(3)4/h5-6,8-9,11-12,20,26-29H,3,7,10H2,1-2,4H3
• InChIKey: VTPPCNLZUDSZGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-en-1-yl)phenyl]-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
• IUPAC传统名: 5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-en-1-yl)phenyl]-6-(3-methylbut-2-en-1-yl)chromen-4-one
• 别名: Derrisisoflavone B

登记号

• CAS号: 246870-75-7

理论计算性质

• Acid pKa: 6.361519
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 5.305414
• LogD (pH = 7.4): 4.2151074
• Log P: 5.361129
• 摩尔折射率: 120.6115 cm^3
• 极化性: 45.55342 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: Powder