(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

• ChemBase编号: 89302
• 分子式: C6H10O5
• 平均质量: 162.1406
• 单一同位素质量: 162.05282342
• SMILES: C1[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O1)O2)O)O)O
• Canonical SMILES: O[C@H]1[C@H](O)[C@H]2CO[C@@H]([C@H]1O)O2
• InChI: InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1
• InChIKey: TWNIBLMWSKIRAT-VFUOTHLCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
• IUPAC传统名: levoglucosan
• 别名: 左旋葡聚糖; 1,6-脱水-β-D-葡萄糖; 1,6-脱水β-D-吡喃葡萄糖; 1,6-Anhydro-beta-D-glucopyranose; Levoglucosan; (1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol; 1,6-Anhydro-β-D-glucose; 1,6-Anhydro-beta-D-glucopyranose

登记号

• CAS号: 498-07-7
• EC号: 207-855-0
• MDL号: MFCD00063248
• Beilstein号: 80998
• PubChem SID: 162076183; 24859027; 24846629
• PubChem CID: 2724705

理论计算性质

• Acid pKa: 12.212605
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7708358
• LogD (pH = 7.4): -1.7708423
• Log P: -1.7708356
• 摩尔折射率: 32.4133 cm^3
• 极化性: 13.814454 Å^3
• 极化表面积: 79.15 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: 173-183 °C; 180-184°C; 182-184 °C(lit.); 182-184°C
• 比旋光度: [α]18/D -66°, c = 1 in H2O; [α]20/D -66±2°, c = 10% in H2O

安全信息

• 德国WGK号: 3
• TSCA收录: 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98.0% (TLC); 99%
• 级别: purum
• Empirical Formula (Hill Notation): C6H10O5
• 分类: Genuine Natural Compounds

详细说明

Sigma Aldrich - 316555

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
包装
1 g in glass bottle
250 mg in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 316555.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 10390

Other Notes
重要的碳水化合物衍生物，因其稳定的双环体系产生的化学反应性而备受关注。衍生化反应可选择性地生成 2,4-二取代的左旋葡聚糖，综述1,2；1,6:2,3-二去水-β-D-吡喃甘露糖3,4