3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-en-1-yl)-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

• ChemBase编号: 306242
• 分子式: C25H26O7
• 平均质量: 438.46974
• 单一同位素质量: 438.16785317
• SMILES: c1(c(c(c2c(c1CC(C(=C)C)O)occ(c2=O)c1ccc(c(c1)O)O)O)CC=C(C)C)O
• Canonical SMILES: CC(=CCc1c(O)c(CC(C(=C)C)O)c2c(c1O)c(=O)c(co2)c1ccc(c(c1)O)O)C
• InChI: InChI=1S/C25H26O7/c1-12(2)5-7-15-22(29)16(10-19(27)13(3)4)25-21(23(15)30)24(31)17(11-32-25)14-6-8-18(26)20(28)9-14/h5-6,8-9,11,19,26-30H,3,7,10H2,1-2,4H3
• InChIKey: RZHIZFURFGRHHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-en-1-yl)-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
• IUPAC传统名: 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-en-1-yl)-6-(3-methylbut-2-en-1-yl)chromen-4-one
• 别名: Millewanin H

登记号

• CAS号: 874303-34-1

理论计算性质

• Acid pKa: 6.551595
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): 5.020808
• LogD (pH = 7.4): 4.101192
• Log P: 5.057564
• 摩尔折射率: 122.5924 cm^3
• 极化性: 46.17381 Å^3
• 极化表面积: 127.45 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: Powder