4-[(3aR,5R,6aS)-6-(benzyloxy)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]-2,2-dimethyl-1,3-dioxolane

• ChemBase编号: 161508
• 分子式: C19H26O6
• 平均质量: 350.40614
• 单一同位素质量: 350.17293855
• SMILES: [C@H]1(C([C@H]2[C@H](O1)OC(O2)(C)C)OCc1ccccc1)C1OC(OC1)(C)C
• Canonical SMILES: CC1(C)O[C@@H]2[C@@H](O1)O[C@@H](C2OCc1ccccc1)C1COC(O1)(C)C
• InChI: InChI=1S/C19H26O6/c1-18(2)21-11-13(23-18)14-15(20-10-12-8-6-5-7-9-12)16-17(22-14)25-19(3,4)24-16/h5-9,13-17H,10-11H2,1-4H3/t13?,14-,15?,16+,17-/m1/s1
• InChIKey: ZHFVGOMEUGAIJX-QTPCEWDRSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3aR,5R,6aS)-6-(benzyloxy)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]-2,2-dimethyl-1,3-dioxolane
• IUPAC传统名: 4-[(3aR,5R,6aS)-6-(benzyloxy)-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-dimethyl-1,3-dioxolane
• 别名: 1,2:5,6-Bis-O-(1-methylethylidene)-3-O-(phenylmethyl)-α-D-glucofuranose; NSC 56267; 3-O-Benzyl-1,2:5,6-Di-O-isopropylidene-α-D-glucofuranose

登记号

• CAS号: 18685-18-2
• PubChem SID: 162255643
• PubChem CID: 45038272

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8399096
• LogD (pH = 7.4): 2.8399096
• Log P: 2.8399096
• 摩尔折射率: 89.7012 cm^3
• 极化性: 36.274258 Å^3
• 极化表面积: 55.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Light Yellow Oil

安全信息

• 保存条件: Refrigerator