2-(2,4-dihydroxyphenyl)-7-hydroxy-8-[(3E)-5-hydroxy-5-methyl-2-(prop-1-en-2-yl)hex-3-en-1-yl]-5-methoxy-4H-chromen-4-one

• ChemBase编号: 306305
• 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)/C=C/C(C)(C)O)oc(cc2=O)c1c(cc(cc1)O)O)OC)O
• Canonical SMILES: COc1cc(O)c(c2c1c(=O)cc(o2)c1ccc(cc1O)O)CC(C(=C)C)/C=C/C(O)(C)C
• InChI: InChI=1S/C26H28O7/c1-14(2)15(8-9-26(3,4)31)10-18-20(29)12-23(32-5)24-21(30)13-22(33-25(18)24)17-7-6-16(27)11-19(17)28/h6-9,11-13,15,27-29,31H,1,10H2,2-5H3/b9-8+
• InChIKey: PKQVHESMAMGYOX-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dihydroxyphenyl)-7-hydroxy-8-[(3E)-5-hydroxy-5-methyl-2-(prop-1-en-2-yl)hex-3-en-1-yl]-5-methoxy-4H-chromen-4-one
• IUPAC传统名: 2-(2,4-dihydroxyphenyl)-7-hydroxy-8-[(3E)-5-hydroxy-5-methyl-2-(prop-1-en-2-yl)hex-3-en-1-yl]-5-methoxychromen-4-one
• 别名: BBP03115

理论计算性质

• Acid pKa: 6.820685
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 3.8959625
• LogD (pH = 7.4): 3.193233
• Log P: 3.9161339
• 摩尔折射率: 128.2463 cm^3
• 极化性: 48.085625 Å^3
• 极化表面积: 116.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Yellow powder