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

• ChemBase编号: 306258
• 分子式: C25H26O6
• 平均质量: 422.47034
• 单一同位素质量: 422.17293855
• SMILES: c1(cc(c2c(c1CC=C(C)C)oc(cc2=O)Oc1ccc(c(c1)CC=C(C)C)O)O)O
• Canonical SMILES: CC(=CCc1cc(ccc1O)Oc1cc(=O)c2c(o1)c(CC=C(C)C)c(cc2O)O)C
• InChI: InChI=1S/C25H26O6/c1-14(2)5-7-16-11-17(8-10-19(16)26)30-23-13-22(29)24-21(28)12-20(27)18(25(24)31-23)9-6-15(3)4/h5-6,8,10-13,26-28H,7,9H2,1-4H3
• InChIKey: SLJQOYUZQWTWBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenoxy]-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
• IUPAC传统名: 5,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenoxy]-8-(3-methylbut-2-en-1-yl)chromen-4-one
• 别名: BBP03051

理论计算性质

• Acid pKa: 6.336757
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 6.747027
• LogD (pH = 7.4): 5.659238
• Log P: 6.8057528
• 摩尔折射率: 131.2548 cm^3
• 极化性: 45.61551 Å^3
• 极化表面积: 96.22 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