(2R,3R,4S,5R,6R)-3,5-bis(acetyloxy)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl acetate

• ChemBase编号: 175392
• 分子式: C18H21NO11
• 平均质量: 427.35944
• 单一同位素质量: 427.1114605
• SMILES: [C@@H]1([C@@H]([C@@H]([C@H](O[C@H]1CO)Oc1ccc(cc1)[N+](=O)[O-])OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: OC[C@@H]1O[C@H](Oc2ccc(cc2)[N+](=O)[O-])[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C18H21NO11/c1-9(21)26-15-14(8-20)30-18(17(28-11(3)23)16(15)27-10(2)22)29-13-6-4-12(5-7-13)19(24)25/h4-7,14-18,20H,8H2,1-3H3/t14-,15-,16+,17-,18+/m1/s1
• InChIKey: XIQABBCQOWAXRN-SFFUCWETSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4S,5R,6R)-3,5-bis(acetyloxy)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl acetate
• IUPAC传统名: (2R,3R,4S,5R,6R)-3,5-bis(acetyloxy)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl acetate
• 别名: 4-Nitrophenyl-2,3,4-tri-O-acetyl-α-D-glucopyranoside

登记号

• PubChem SID: 164231302
• PubChem CID: 71307180

理论计算性质

• Acid pKa: 14.5815525
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.66497284
• LogD (pH = 7.4): 0.6649728
• Log P: 0.66497284
• 摩尔折射率: 94.9625 cm^3
• 极化性: 38.220196 Å^3
• 极化表面积: 163.41 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Off-White Solid
• 熔点: 73-75°C