hexahydroxy-2,3-dihydronaphthalene-2,3-dione

• ChemBase编号: 127679
• 分子式: C10H6O8
• 平均质量: 254.14984
• 单一同位素质量: 254.00626715
• SMILES: O=C1C(=c2c(=C(O)C1=O)c(O)c(O)c(O)c2O)O
• Canonical SMILES: O=C1C(=O)C(=c2c(=C1O)c(O)c(c(c2O)O)O)O
• InChI: InChI=1S/C10H6O8/c11-3-1-2(5(13)9(17)7(3)15)6(14)10(18)8(16)4(1)12/h11-15,17H
• InChIKey: PMIIXSYQVXRADO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: hexahydroxy-2,3-dihydronaphthalene-2,3-dione
• IUPAC系统名: Hexahydroxy-2,3-dihydronaphthalene-2,3-dione
• IUPAC传统名: hexahydroxynaphthalene-2,3-dione
• 别名: Hexahydroxynaphthalene-2,3-dione; Hexahydroxy-2,3-naphthalenedione

登记号

• PubChem SID: 162221997
• PubChem CID: 9816469
• Chemspider ID: 7992219
• 维基百科标题: Hexahydroxy-2,3-naphthalenedione

理论计算性质

• Acid pKa: 5.2621746
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): -2.6399748
• LogD (pH = 7.4): -4.358124
• Log P: -2.2039201
• 摩尔折射率: 60.88 cm^3
• 极化性: 20.953884 Å^3
• 极化表面积: 155.52 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false