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

• ChemBase编号: 306259
• 分子式: C30H34O5
• 平均质量: 474.58796
• 单一同位素质量: 474.24062419
• SMILES: c1(cc(c2c(c1CC=C(C)C)oc(cc2=O)c1cc(c(c(c1)CC=C(C)C)O)CC=C(C)C)O)O
• Canonical SMILES: CC(=CCc1cc(cc(c1O)CC=C(C)C)c1cc(=O)c2c(o1)c(CC=C(C)C)c(cc2O)O)C
• InChI: InChI=1S/C30H34O5/c1-17(2)7-10-20-13-22(14-21(29(20)34)11-8-18(3)4)27-16-26(33)28-25(32)15-24(31)23(30(28)35-27)12-9-19(5)6/h7-9,13-16,31-32,34H,10-12H2,1-6H3
• InChIKey: KLCBLFWSNMJRFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
• IUPAC传统名: 5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]-8-(3-methylbut-2-en-1-yl)chromen-4-one
• 别名: BBP03053

理论计算性质

• Acid pKa: 6.404665
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 7.841634
• LogD (pH = 7.4): 6.775533
• Log P: 7.8923903
• 摩尔折射率: 145.6423 cm^3
• 极化性: 53.97991 Å^3
• 极化表面积: 86.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow powder