4-(5,9-dihydroxy-8-methoxy-2,2-dimethyl-6-oxo-2,3,4,6-tetrahydro-1,11-dioxatetracen-7-yl)-2-methylbutan-2-yl formate

• ChemBase编号: 305179
• 分子式: C25H28O8
• 平均质量: 456.48502
• 单一同位素质量: 456.17841786
• SMILES: c12c(c(=O)c3c(o1)cc1c(c3O)CCC(O1)(C)C)c(c(c(c2)O)OC)CCC(C)(C)OC=O
• Canonical SMILES: O=COC(CCc1c(OC)c(O)cc2c1c(=O)c1c(o2)cc2c(c1O)CCC(O2)(C)C)(C)C
• InChI: InChI=1S/C25H28O8/c1-24(2,31-12-26)8-7-14-19-17(10-15(27)23(14)30-5)32-18-11-16-13(6-9-25(3,4)33-16)21(28)20(18)22(19)29/h10-12,27-28H,6-9H2,1-5H3
• InChIKey: FKNCBEGGZXHDGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5,9-dihydroxy-8-methoxy-2,2-dimethyl-6-oxo-2,3,4,6-tetrahydro-1,11-dioxatetracen-7-yl)-2-methylbutan-2-yl formate
• IUPAC传统名: 4-(5,9-dihydroxy-8-methoxy-2,2-dimethyl-6-oxo-3,4-dihydro-1,11-dioxatetracen-7-yl)-2-methylbutan-2-yl formate
• 别名: NPD; 3-Isomangostin hydrate formate

登记号

• CAS号: 925705-36-8

理论计算性质

• Acid pKa: 7.7798104
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.9219766
• LogD (pH = 7.4): 4.7679524
• Log P: 4.9242344
• 摩尔折射率: 120.562 cm^3
• 极化性: 46.657326 Å^3
• 极化表面积: 111.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Yellow powder