(2R,3R,4S,5R,6R)-3,5-bis(acetyloxy)-2-(4-nitrophenoxy)-6-[(triphenylmethoxy)methyl]oxan-4-yl acetate

• ChemBase编号: 175401
• 分子式: C37H35NO11
• 平均质量: 669.6739
• 单一同位素质量: 669.22101095
• SMILES: [C@@H]1([C@@H]([C@@H]([C@H](O[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)Oc1ccc(cc1)[N+](=O)[O-])OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@@H]1[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C37H35NO11/c1-24(39)45-33-32(23-44-37(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29)49-36(35(47-26(3)41)34(33)46-25(2)40)48-31-21-19-30(20-22-31)38(42)43/h4-22,32-36H,23H2,1-3H3/t32-,33-,34+,35-,36+/m1/s1
• InChIKey: JVGQFNWGESQEFT-GJXDWMKPSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4S,5R,6R)-3,5-bis(acetyloxy)-2-(4-nitrophenoxy)-6-[(triphenylmethoxy)methyl]oxan-4-yl acetate
• IUPAC传统名: (2R,3R,4S,5R,6R)-3,5-bis(acetyloxy)-2-(4-nitrophenoxy)-6-[(triphenylmethoxy)methyl]oxan-4-yl acetate
• 别名: 4-Nitrophenyl 2,3,4-Tri-O-acetyl-6-O-trityl-α-D-glucopyranoside

登记号

• PubChem SID: 164231311
• PubChem CID: 57151958

理论计算性质

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 6.4650545
• LogD (pH = 7.4): 6.4650545
• Log P: 6.4650545
• 摩尔折射率: 174.7639 cm^3
• 极化性: 68.57529 Å^3
• 极化表面积: 152.41 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: White Solid
• 熔点: 61-63°C