methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(4-nitrophenoxy)oxane-2-carboxylate

• ChemBase编号: 175394
• 分子式: C19H21NO12
• 平均质量: 455.36954
• 单一同位素质量: 455.10637512
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1C(=O)OC)Oc1ccc(cc1)[N+](=O)[O-])OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: COC(=O)[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/C19H21NO12/c1-9(21)28-14-15(29-10(2)22)17(30-11(3)23)19(32-16(14)18(24)27-4)31-13-7-5-12(6-8-13)20(25)26/h5-8,14-17,19H,1-4H3/t14-,15-,16-,17+,19+/m0/s1
• InChIKey: UPRXFWNZWWKSQU-YTGMWSOZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(4-nitrophenoxy)oxane-2-carboxylate
• IUPAC传统名: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(4-nitrophenoxy)oxane-2-carboxylate
• 别名: Methyl p-Nitrophenyl 2,3,4-Tri-O-acetyl-β-D-glucopyranosiduronate; 4-Nitrophenyl β-D-glucuronic Acid Methyl Ester Triacetate; 4-Nitrophenyl 2,3,4-tri-O-acetyl-β-D-glucuronic Acid, Methyl Ester

登记号

• CAS号: 18472-49-6
• PubChem SID: 164231304
• PubChem CID: 24897887

理论计算性质

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.1311414
• LogD (pH = 7.4): 1.1311414
• Log P: 1.1311414
• 摩尔折射率: 99.599 cm^3
• 极化性: 40.266865 Å^3
• 极化表面积: 169.48 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ether; Ethyl Acetate; Methanol
• 外观: Off-White Powder
• 熔点: 142-143°C