(1S,2r,4S)-cyclohexane-1,2,3,4,5,6-hexol

• ChemBase编号: 171643
• 分子式: C6H12O6
• 平均质量: 180.15588
• 单一同位素质量: 180.0633881
• SMILES: C1([C@@H]([C@H](C([C@H](C1O)O)O)O)O)O
• Canonical SMILES: OC1C(O)[C@H](O)[C@H](C([C@H]1O)O)O
• InChI: InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2+,3?,4?,5+,6?/m0/s1
• InChIKey: CDAISMWEOUEBRE-QEZGZAACSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2r,4S)-cyclohexane-1,2,3,4,5,6-hexol
• IUPAC传统名: (1S,2r,4S)-cyclohexane-1,2,3,4,5,6-hexol
• 别名: Cyclohexitol; Dambose; Inosital; Inosite; Inositene; Inositina; Inositol; MI; Mesoinosit; Mesoinosite; Mesoinositol; Mesol; Mesovit; Myoinosite; Myoinositol; Nucite; Phaseomannite; Phaseomannitol; Scyllite; cis-1,2,3,5-trans-4,6-Cyclohexanehexol; i-Inositol; myo-Inositol; Scyllitol; Cocositol; Quercinitol; 1,3,5/2,4,6-Hexahydroxycyclohexane; scyllo-Cyclohexanehexol; AZD 103; scyllo-Inositol

登记号

• CAS号: 87-89-8; 488-59-5
• PubChem SID: 164227553
• PubChem CID: 892

理论计算性质

• Acid pKa: 12.285498
• 质子受体: 6
• 质子供体: 6
• LogD (pH = 5.5): -3.7820098
• LogD (pH = 7.4): -3.7820153
• Log P: -3.7820096
• 摩尔折射率: 35.775 cm^3
• 极化性: 15.092376 Å^3
• 极化表面积: 121.38 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; Sil. Sol. Water; Water
• 外观: White Crystalline Solid; White Solid
• 熔点: 219-221°C; 348.5-350°C

安全信息

• 保存条件: -20°C Freezer; Refrigerator

详细说明

Toronto Research Chemicals - I666050

scyllo-Inositol, acyclohexanehexol derivative used in the treatment of amyotrophic lateral sclerosis. Anti-Alzheimer's agent.

Toronto Research Chemicals - I665995

The structural basis for a number of signaling and secondary messenger molecules including; insulin signal transduction, cytoskeleton assembly, nerve guidance, membrane potentials, serotonin activity and the breaking down of fats and reducing cholesterol.

参考文献

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• McLaurin, J., et al.: Nat. Med., 12, 801 (2001)
• Graca, G., et al.: J. Prot. Res., 9, 6016 (2010)
• Rovio, S., et al.: Food Chem., 124, 1194 (2010)