1,3,6,7-tetrahydroxy-8-(3-hydroxy-3-methylbutyl)-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

• ChemBase编号: 305525
• 分子式: C23H26O7
• 平均质量: 414.44834
• 单一同位素质量: 414.16785317
• SMILES: c12c(oc3c(c1=O)c(c(c(c3)O)CC=C(C)C)O)cc(c(c2CCC(C)(C)O)O)O
• Canonical SMILES: CC(=CCc1c(O)cc2c(c1O)c(=O)c1c(o2)cc(c(c1CCC(O)(C)C)O)O)C
• InChI: InChI=1S/C23H26O7/c1-11(2)5-6-12-14(24)9-17-19(21(12)27)22(28)18-13(7-8-23(3,4)29)20(26)15(25)10-16(18)30-17/h5,9-10,24-27,29H,6-8H2,1-4H3
• InChIKey: HLOCLVMUASBDDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,6,7-tetrahydroxy-8-(3-hydroxy-3-methylbutyl)-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
• IUPAC传统名: 1,3,6,7-tetrahydroxy-8-(3-hydroxy-3-methylbutyl)-2-(3-methylbut-2-en-1-yl)xanthen-9-one
• 别名: Garcinone C

登记号

• CAS号: 76996-27-5

理论计算性质

• Acid pKa: 7.1923923
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): 4.7782745
• LogD (pH = 7.4): 4.2853017
• Log P: 4.786978
• 摩尔折射率: 114.2116 cm^3
• 极化性: 43.144592 Å^3
• 极化表面积: 127.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Yellow powder

产品相关信息

• 纯度: 97.0