3-hydroperoxy-6-(hydroxymethyl)oxane-2,4,5-triol

• ChemBase编号: 107949
• 分子式: C6H12O7
• 平均质量: 196.15528
• 单一同位素质量: 196.05830272
• SMILES: OCC1OC(O)C(OO)C(O)C1O
• Canonical SMILES: OCC1OC(O)C(C(C1O)O)OO
• InChI: InChI=1S/C6H12O7/c7-1-2-3(8)4(9)5(13-11)6(10)12-2/h2-11H,1H2
• InChIKey: BAONBHXYYRRKHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroperoxy-6-(hydroxymethyl)oxane-2,4,5-triol
• IUPAC传统名: 3-hydroperoxy-6-(hydroxymethyl)oxane-2,4,5-triol
• 别名: O-HYDROXY-β-GLUCOSIDE

登记号

• PubChem SID: 162105744
• PubChem CID: 44135592

理论计算性质

• Acid pKa: 11.096038
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -2.4832048
• LogD (pH = 7.4): -2.4832911
• Log P: -2.483204
• 摩尔折射率: 37.273598 cm^3
• 极化性: 15.946579 Å^3
• 极化表面积: 119.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05205571

MP Biomedicals Rare Chemical collection