hexahydroxy-1,4-dihydronaphthalene-1,4-dione

• ChemBase编号: 127678
• 分子式: C10H6O8
• 平均质量: 254.14984
• 单一同位素质量: 254.00626715
• SMILES: OC1=C(O)C(=O)c2c(C1=O)c(O)c(O)c(O)c2O
• Canonical SMILES: OC1=C(O)C(=O)c2c(C1=O)c(O)c(c(c2O)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/h11,13,15-18H
• InChIKey: RUQPQFLYDCXMGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: hexahydroxy-1,4-dihydronaphthalene-1,4-dione
• IUPAC系统名: Hexahydroxy-1,4-dihydronaphthalene-1,4-dione
• IUPAC传统名: hexahydroxynaphthalene-1,4-dione
• 别名: Hexahydroxynaphthalene-1,4-dione; Hexahydroxy-1,4-naphthalenedione

登记号

• CAS号: 476-37-9
• PubChem SID: 162221996
• PubChem CID: 9816469
• Chemspider ID: 15712468
• 维基百科标题: Hexahydroxy-1,4-naphthalenedione

理论计算性质

• Acid pKa: 6.2008367
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): 0.46350247
• LogD (pH = 7.4): -0.90960747
• Log P: 0.5427413
• 摩尔折射率: 58.0416 cm^3
• 极化性: 20.864847 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