1,3,6,7-tetrahydroxy-5-(3-methylbut-2-en-1-yl)-2-(2-methylbut-3-en-2-yl)-9H-xanthen-9-one

• ChemBase编号: 304193
• 分子式: C23H24O6
• 平均质量: 396.43306
• 单一同位素质量: 396.15728849
• SMILES: c1(c(c(c2c(c1)c(=O)c1c(o2)cc(c(c1O)C(C=C)(C)C)O)CC=C(C)C)O)O
• Canonical SMILES: C=CC(c1c(O)cc2c(c1O)c(=O)c1c(o2)c(CC=C(C)C)c(c(c1)O)O)(C)C
• InChI: InChI=1S/C23H24O6/c1-6-23(4,5)18-14(24)10-16-17(21(18)28)20(27)13-9-15(25)19(26)12(22(13)29-16)8-7-11(2)3/h6-7,9-10,24-26,28H,1,8H2,2-5H3
• InChIKey: LVKPSBFBKBJJOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,6,7-tetrahydroxy-5-(3-methylbut-2-en-1-yl)-2-(2-methylbut-3-en-2-yl)-9H-xanthen-9-one
• IUPAC传统名: 1,3,6,7-tetrahydroxy-5-(3-methylbut-2-en-1-yl)-2-(2-methylbut-3-en-2-yl)xanthen-9-one
• 别名: Cudraxanthone L

登记号

• CAS号: 135541-40-1

理论计算性质

• Acid pKa: 7.040722
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 5.7972655
• LogD (pH = 7.4): 5.1523027
• Log P: 5.8095827
• 摩尔折射率: 112.2937 cm^3
• 极化性: 42.332146 Å^3
• 极化表面积: 107.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow powder