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

• ChemBase编号: 304252
• 分子式: C24H26O6
• 平均质量: 410.45964
• 单一同位素质量: 410.17293855
• SMILES: c12c(c(=O)c3c(o1)c(c(cc3O)OC)C(C=C)(C)C)c(c(c(c2)O)O)CC=C(C)C
• Canonical SMILES: COc1cc(O)c2c(c1C(C=C)(C)C)oc1c(c2=O)c(CC=C(C)C)c(c(c1)O)O
• InChI: InChI=1S/C24H26O6/c1-7-24(4,5)20-17(29-6)10-14(25)19-22(28)18-13(9-8-12(2)3)21(27)15(26)11-16(18)30-23(19)20/h7-8,10-11,25-27H,1,9H2,2-6H3
• InChIKey: UIIGEZZURHDEDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,8-trihydroxy-6-methoxy-1-(3-methylbut-2-en-1-yl)-5-(2-methylbut-3-en-2-yl)-9H-xanthen-9-one
• IUPAC传统名: 2,3,8-trihydroxy-6-methoxy-1-(3-methylbut-2-en-1-yl)-5-(2-methylbut-3-en-2-yl)xanthen-9-one
• 别名: Cudraxanthone D

登记号

• CAS号: 96552-41-9

理论计算性质

• Acid pKa: 7.4225183
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 5.950351
• LogD (pH = 7.4): 5.6482797
• Log P: 5.9554768
• 摩尔折射率: 116.776 cm^3
• 极化性: 44.242756 Å^3
• 极化表面积: 96.22 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: Yellow powder