2,3,6,8-tetrahydroxy-1-(3-methylbut-2-en-1-yl)-5-(2-methylbut-3-en-2-yl)-9H-xanthen-9-one

• ChemBase编号: 304151
• 分子式: C23H24O6
• 平均质量: 396.43306
• 单一同位素质量: 396.15728849
• SMILES: c12c(c(=O)c3c(o1)c(c(cc3O)O)C(C=C)(C)C)c(c(c(c2)O)O)CC=C(C)C
• Canonical SMILES: C=CC(c1c(O)cc(c2c1oc1cc(O)c(c(c1c2=O)CC=C(C)C)O)O)(C)C
• InChI: InChI=1S/C23H24O6/c1-6-23(4,5)19-14(25)9-13(24)18-21(28)17-12(8-7-11(2)3)20(27)15(26)10-16(17)29-22(18)19/h6-7,9-10,24-27H,1,8H2,2-5H3
• InChIKey: FUEJTEBWTNXAPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,6,8-tetrahydroxy-1-(3-methylbut-2-en-1-yl)-5-(2-methylbut-3-en-2-yl)-9H-xanthen-9-one
• IUPAC传统名: 2,3,6,8-tetrahydroxy-1-(3-methylbut-2-en-1-yl)-5-(2-methylbut-3-en-2-yl)xanthen-9-one
• 别名: Cudratricusxanthone A

登记号

• CAS号: 740810-42-8

理论计算性质

• Acid pKa: 7.100887
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 5.798849
• LogD (pH = 7.4): 5.2174354
• Log P: 5.8095827
• 摩尔折射率: 112.2937 cm^3
• 极化性: 42.33216 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