[(2R,3S,4S,5R)-tetrakis[(2H)oxy](2H5)oxan-2-yl](2H2)methan(2H)ol

• ChemBase编号: 153019
• 分子式: C6H12O6
• 平均质量: 180.15588
• 单一同位素质量: 180.0633881
• SMILES: [C@@H]1([C@@H]([C@H](OC([C@@H]1O)O)CO)O)O
• Canonical SMILES: OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1
• InChIKey: WQZGKKKJIJFFOK-GASJEMHNSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4S,5R)-tetrakis[(^2H)oxy](^2H₅)oxan-2-yl](^2H₂)methan(^2H)ol
• IUPAC传统名: [(2R,3S,4S,5R)-tetrakis[(^2H)oxy](^2H₅)oxan-2-yl](^2H₂)methan(^2H)ol
• 别名: Deuterated Glucose; Dextrose-d12; Labeled Glucose; D-Glucose-d12

登记号

• MDL号: MFCD01075450
• PubChem SID: 24874809; 162247159
• PubChem CID: 16213872

理论计算性质

• Acid pKa: 11.298101
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -2.93254
• LogD (pH = 7.4): -2.932594
• Log P: -2.9325392
• 摩尔折射率: 35.9234 cm^3
• 极化性: 15.475416 Å^3
• 极化表面积: 110.38 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 150-152 °C(lit.)
• 比旋光度: [α]25/D +52.0°, c = 2 in H2O (trace NH4OH)
• 质量偏移: M+12

安全信息

• 德国WGK号: 3

产品相关信息

• 同位素纯度: 97 atom % D
• Mol. Weight: mol wt 192.00 by atom % calculation
• Empirical Formula (Hill Notation): C6D12O6

详细说明

Sigma Aldrich - 616338

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.