(4aR,6R,7R,8R,8aR)-2,2-dimethyl-6-(4-nitrophenoxy)-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-7,8-diol

• ChemBase编号: 175355
• 分子式: C15H19NO8
• 平均质量: 341.31326
• 单一同位素质量: 341.11106657
• SMILES: O1[C@H](Oc2ccc(cc2)[N+](=O)[O-])[C@@H](O)[C@H]([C@@H]2[C@H]1COC(O2)(C)C)O
• Canonical SMILES: O[C@@H]1[C@H](O[C@H]2[C@@H]([C@@H]1O)OC(OC2)(C)C)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C15H19NO8/c1-15(2)21-7-10-13(24-15)11(17)12(18)14(23-10)22-9-5-3-8(4-6-9)16(19)20/h3-6,10-14,17-18H,7H2,1-2H3/t10-,11-,12-,13+,14+/m1/s1
• InChIKey: WMXICGHJKXEDDR-POQQGIQPSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,6R,7R,8R,8aR)-2,2-dimethyl-6-(4-nitrophenoxy)-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-7,8-diol
• IUPAC传统名: (4aR,6R,7R,8R,8aR)-2,2-dimethyl-6-(4-nitrophenoxy)-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
• 别名: 4-Nitrophenyl 4,6-O-(1-Methylethylidene)-α-D-galactopyranoside; p-Nitrophenyl 4,6-O-Isopropylidene-α-D-galactopyranoside

登记号

• CAS号: 29781-31-5
• PubChem SID: 164231265
• PubChem CID: 71751098

理论计算性质

• Acid pKa: 12.263504
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.0440211
• LogD (pH = 7.4): 1.0440153
• Log P: 1.0440212
• 摩尔折射率: 79.715 cm^3
• 极化性: 31.523449 Å^3
• 极化表面积: 123.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Ethyl Acetate
• 外观: White Solid