2-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-3-methoxy-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

• ChemBase编号: 305774
• 分子式: C26H28O7
• 平均质量: 452.49632
• 单一同位素质量: 452.18350324
• SMILES: c1(cc(c2c(c1CC=C(C)C)oc(c(c2=O)OC)c1cc(c(c(c1)O)O)CC=C(C)C)O)O
• Canonical SMILES: COc1c(oc2c(c1=O)c(O)cc(c2CC=C(C)C)O)c1cc(O)c(c(c1)CC=C(C)C)O
• InChI: InChI=1S/C26H28O7/c1-13(2)6-8-15-10-16(11-20(29)22(15)30)24-26(32-5)23(31)21-19(28)12-18(27)17(25(21)33-24)9-7-14(3)4/h6-7,10-12,27-30H,8-9H2,1-5H3
• InChIKey: ZHPPCSQOTUZTHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-3-methoxy-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
• IUPAC传统名: 2-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-3-methoxy-8-(3-methylbut-2-en-1-yl)chromen-4-one
• 别名: BBP02371

理论计算性质

• Acid pKa: 6.211445
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 5.649432
• LogD (pH = 7.4): 4.414113
• Log P: 5.7262607
• 摩尔折射率: 130.099 cm^3
• 极化性: 48.150974 Å^3
• 极化表面积: 116.45 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