5,9-dihydroxy-11-(3-hydroxy-3-methylbutyl)-10-methoxy-2,2-dimethyl-2,3,4,12-tetrahydro-1,7-dioxatetraphen-12-one

• ChemBase编号: 305168
• 分子式: C24H28O7
• 平均质量: 428.47492
• 单一同位素质量: 428.18350324
• SMILES: c12c(c(=O)c3c(o1)cc(c1c3OC(CC1)(C)C)O)c(c(c(c2)O)OC)CCC(C)(C)O
• Canonical SMILES: COc1c(O)cc2c(c1CCC(O)(C)C)c(=O)c1c(o2)cc(c2c1OC(C)(C)CC2)O
• InChI: InChI=1S/C24H28O7/c1-23(2,28)8-6-13-18-16(11-15(26)21(13)29-5)30-17-10-14(25)12-7-9-24(3,4)31-22(12)19(17)20(18)27/h10-11,25-26,28H,6-9H2,1-5H3
• InChIKey: QEERGWNVXZILOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,9-dihydroxy-11-(3-hydroxy-3-methylbutyl)-10-methoxy-2,2-dimethyl-2,3,4,12-tetrahydro-1,7-dioxatetraphen-12-one
• IUPAC传统名: 5,9-dihydroxy-11-(3-hydroxy-3-methylbutyl)-10-methoxy-2,2-dimethyl-3,4-dihydro-1,7-dioxatetraphen-12-one
• 别名: NPD; 1-Isomangostin hydrate

登记号

• CAS号: 26063-95-6

理论计算性质

• Acid pKa: 7.6169553
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.8785207
• LogD (pH = 7.4): 3.6549704
• Log P: 3.8818078
• 摩尔折射率: 115.901 cm^3
• 极化性: 44.573517 Å^3
• 极化表面积: 105.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Yellow powder