(1R,2S,3S,4S)-cyclohex-5-ene-1,2,3,4-tetrol

• ChemBase编号: 91133
• 分子式: C6H10O4
• 平均质量: 146.1412
• 单一同位素质量: 146.0579088
• SMILES: O[C@H]1C=C[C@H]([C@@H]([C@H]1O)O)O
• Canonical SMILES: O[C@H]1[C@H](O)C=C[C@@H]([C@@H]1O)O
• InChI: InChI=1S/C6H10O4/c7-3-1-2-4(8)6(10)5(3)9/h1-10H/t3-,4+,5-,6-/m0/s1
• InChIKey: LRUBQXAKGXQBHA-FSIIMWSLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,3S,4S)-cyclohex-5-ene-1,2,3,4-tetrol
• IUPAC传统名: (1R,2S,3S,4S)-cyclohex-5-ene-1,2,3,4-tetrol
• 别名: Conduritol B; (1R,2S,3S,4R)-Cyclohex-5-ene-1,2,3,4-tetrol

登记号

• CAS号: 25348-64-5
• MDL号: MFCD00269953
• PubChem SID: 162077837
• PubChem CID: 11029971

理论计算性质

• Acid pKa: 12.696149
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.9941242
• LogD (pH = 7.4): -1.9941263
• Log P: -1.994124
• 摩尔折射率: 34.1686 cm^3
• 极化性: 13.411979 Å^3
• 极化表面积: 80.92 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 201-203°C

安全信息

• 保存注意事项: Irritant/Store at -20°C

详细说明

Apollo Scientific Ltd - OR6650T

Conduritol B acts to inhibit b-glucosidases activity in Aspergillus species, yeast, snail, sweet almonds, & mammals.