3,6,9,11-tetrahydroxy-10-methyl-6,12-dihydro-5,7-dioxatetraphen-12-one

• ChemBase编号: 306218
• 分子式: C17H12O7
• 平均质量: 328.27298
• 单一同位素质量: 328.05830272
• SMILES: c1(c(c(c2c(c1)oc1c(c2=O)c2c(OC1O)cc(cc2)O)O)C)O
• Canonical SMILES: Oc1ccc2c(c1)OC(c1c2c(=O)c2c(o1)cc(c(c2O)C)O)O
• InChI: InChI=1S/C17H12O7/c1-6-9(19)5-11-13(14(6)20)15(21)12-8-3-2-7(18)4-10(8)24-17(22)16(12)23-11/h2-5,17-20,22H,1H3
• InChIKey: NCWLTPKGFNPAMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6,9,11-tetrahydroxy-10-methyl-6,12-dihydro-5,7-dioxatetraphen-12-one
• IUPAC传统名: 3,6,9,11-tetrahydroxy-10-methyl-6H-5,7-dioxatetraphen-12-one
• 别名: Boeravinone E

登记号

• CAS号: 137787-00-9

理论计算性质

• Acid pKa: 6.8867755
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 2.724765
• LogD (pH = 7.4): 2.0797138
• Log P: 2.7421384
• 摩尔折射率: 83.3187 cm^3
• 极化性: 31.358755 Å^3
• 极化表面积: 116.45 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Yellow powder