2,3,6,7,10,11-hexahydro-1,4,5,8,9,12-hexaoxatriphenylene-2,3,6,7,10,11-hexone

• ChemBase编号: 127681
• 分子式: C12O12
• 平均质量: 336.1212
• 单一同位素质量: 335.93897544
• SMILES: O=c1oc2c3oc(=O)c(=O)oc3c3oc(=O)c(=O)oc3c2oc1=O
• Canonical SMILES: O=c1oc2c(oc1=O)c1oc(=O)c(=O)oc1c1c2oc(=O)c(=O)o1
• InChI: InChI=1S/C12O12/c13-7-8(14)20-2-1(19-7)3-5(22-10(16)9(15)21-3)6-4(2)23-11(17)12(18)24-6
• InChIKey: AWPPVEBYMHPZAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,6,7,10,11-hexahydro-1,4,5,8,9,12-hexaoxatriphenylene-2,3,6,7,10,11-hexone
• IUPAC系统名: 2,3,6,7,10,11-hexahydro-1,4,5,8,9,12-hexaoxatriphenylene-2,3,6,7,10,11-hexone
• IUPAC传统名: hexahydroxybenzene trisoxalate
• 别名: 1,4,5,8,9,12-hexaoxatriphenylene-2,3,6,7,10,11-hexone; Hexahydroxybenzene trisoxalate

登记号

• PubChem SID: 162221999
• PubChem CID: 60210024
• Chemspider ID: 28426725
• 维基百科标题: Hexahydroxybenzene_trisoxalate

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9343688
• LogD (pH = 7.4): -0.9343688
• Log P: -0.9343688
• 摩尔折射率: 60.306 cm^3
• 极化性: 24.535677 Å^3
• 极化表面积: 157.8 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true