(3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)(2-13C)oxane-3,4,5-triol

• ChemBase编号: 136585
• 分子式: C12H22O11
• 平均质量: 343.28913484
• 单一同位素质量: 343.11956636
• SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([13CH](O1)O[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO)O)O)O)O
• Canonical SMILES: OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[13CH]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11?,12+/m1/s1/i11+1
• InChIKey: CZMRCDWAGMRECN-FOZLIJCISA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)(2-^1^3C)oxane-3,4,5-triol
• IUPAC传统名: (3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)(2-^1^3C)oxane-3,4,5-triol
• 别名: α-D-Glucopyranosyl-1-13C β-D-fructofuranoside; β-D-Fructofuranosyl-α-D-glucopyranoside-1-13C; (+)-Saccharose-(glucose-1-13C); Sucrose-(glucose-1-13C)

登记号

• PubChem SID: 162230855
• PubChem CID: 71309926

理论计算性质

• Acid pKa: 11.84128
• 质子受体: 11
• 质子供体: 8
• LogD (pH = 5.5): -4.5288353
• LogD (pH = 7.4): -4.5288506
• Log P: -4.528835
• 摩尔折射率: 68.7741 cm^3
• 极化性: 28.969793 Å^3
• 极化表面积: 189.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 185-187 °C(lit.)
• 质量偏移: M+1

安全信息

• 德国WGK号: 3

产品相关信息

• 同位素纯度: 99 atom % 13C
• Mol. Weight: mol wt 343.28 by atom % calculation
• Empirical Formula (Hill Notation): 13CC11H22O11

详细说明

Sigma Aldrich - 705136

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.