5,7-dihydroxy-2-[12-(4-hydroxy-4-methylpentyl)-4,4,12-trimethyl-3,11-dioxatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),8-trien-9-yl]-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase编号: 306207
• 分子式: C30H38O7
• 平均质量: 510.61852
• 单一同位素质量: 510.26175356
• SMILES: c1(cc(c2c(c1)OC(CC2=O)c1cc2c(c3c1OC(CC3)(CCCC(C)(C)O)C)OC(CC2)(C)C)O)O
• Canonical SMILES: Oc1cc2OC(CC(=O)c2c(c1)O)c1cc2CCC(Oc2c2c1OC(C)(CCCC(O)(C)C)CC2)(C)C
• InChI: InChI=1S/C30H38O7/c1-28(2,34)9-6-10-30(5)12-8-19-26-17(7-11-29(3,4)36-26)13-20(27(19)37-30)23-16-22(33)25-21(32)14-18(31)15-24(25)35-23/h13-15,23,31-32,34H,6-12,16H2,1-5H3
• InChIKey: QUHNVJNABBYSRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dihydroxy-2-[12-(4-hydroxy-4-methylpentyl)-4,4,12-trimethyl-3,11-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1(10),2(7),8-trien-9-yl]-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC传统名: 5,7-dihydroxy-2-[12-(4-hydroxy-4-methylpentyl)-4,4,12-trimethyl-3,11-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1(10),2(7),8-trien-9-yl]-2,3-dihydro-1-benzopyran-4-one
• 别名: BBP02984

理论计算性质

• Acid pKa: 7.866693
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 5.856832
• LogD (pH = 7.4): 5.73133
• Log P: 5.858681
• 摩尔折射率: 140.8822 cm^3
• 极化性: 54.651905 Å^3
• 极化表面积: 105.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder