(3R,3aR,6S,6aR)-hexahydrofuro[3,2-b]furan-3,6-diol

• ChemBase编号: 118960
• 分子式: C6H10O4
• 平均质量: 146.1412
• 单一同位素质量: 146.0579088
• SMILES: [C@@H]12[C@H](OC[C@@H]2O)[C@@H](CO1)O
• Canonical SMILES: O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
• InChI: InChI=1S/C6H10O4/c7-3-1-9-6-4(8)2-10-5(3)6/h3-8H,1-2H2/t3-,4+,5-,6-/m1/s1
• InChIKey: KLDXJTOLSGUMSJ-JGWLITMVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,3aR,6S,6aR)-hexahydrofuro[3,2-b]furan-3,6-diol
• IUPAC传统名: isosorbide; (3R,3aR,6S,6aR)-hexahydrofuro[3,2-b]furan-3,6-diol
• 别名: 1,4:3,6-二脱水-D-山梨醇; D-异山梨醇; 异山梨醇; (3R,3aR,6S,6aR)-hexahydrofuro[3,2-b]furan-3,6-diol; 1,4:3,6-Dianhydro-D-sorbitol; D-Isosorbide; Dianhydro-D-glucitol; Isobide. Isorgen G; Sorbide (obsol.); Isosorbide; 1,4:3,6-Dianhydro-D-glucitol; 1,4:3,6-Dianhydro-sorbitol; (+)-D-Isosorbide; Devicoran; Hydronol; Ismotic; Isobide; NSC 40725; Isosorbide

登记号

• CAS号: 652-67-5
• EC号: 211-492-3
• MDL号: MFCD00064827
• Beilstein号: 80510
• PubChem SID: 24859776; 162107241; 24860074
• PubChem CID: 12597

理论计算性质

• Acid pKa: 13.034376
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4066117
• LogD (pH = 7.4): -1.4066128
• Log P: -1.4066117
• 摩尔折射率: 31.3834 cm^3
• 极化性: 13.101962 Å^3
• 极化表面积: 58.92 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

• 溶解度: DMSO; Methanol
• 外观: Low Melting Yellow Solid
• 熔点: 60-63 °C; 60-63 °C(lit.)
• 比旋光度: [α]20/D +45.2°, c = 3 in H2O; [α]20/D +45±1°, c = 3% in H2O

安全信息

• 保存条件: Refrigerator
• 德国WGK号: 2
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

药理学性质

• 作用靶点: Others
• 生物活性机理: Guanylate cyclase stimulator

产品相关信息

• 纯度: ≥98.0% (sum of enantiomers, GC); 95+%; 98%
• 级别: purum
• 成盐信息: Free Base
• 生物来源: Isol. from the fruit of Cotoneaster microphylla
• 应用领域: Diuretic; Hypotensive
• Empirical Formula (Hill Notation): C6H10O4

详细说明

Sigma Aldrich - 329207

包装
100, 500 g in glass bottle

Sigma Aldrich - 33426

Other Notes
手性结构单元1；手性掺杂化合物（具有高螺旋扭力，用作着色液晶）2

Toronto Research Chemicals - I901680

Reagent used to prepare detergents, cleansers, cosmetics, agrochemicals and vasodilators.

参考文献

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