(3aS,4R,6R,7R,7aR)-4-(hydroxymethyl)-2,2-dimethyl-6-(4-nitrophenoxy)-hexahydro-[1,3]dioxolo[4,5-c]pyran-7-ol

• ChemBase编号: 175354
• 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]2[C@H]([C@@H]1CO)OC(O2)(C)C
• Canonical SMILES: OC[C@@H]1O[C@H](Oc2ccc(cc2)[N+](=O)[O-])[C@H]([C@@H]2[C@H]1OC(O2)(C)C)O
• InChI: InChI=1S/C15H19NO8/c1-15(2)23-12-10(7-17)22-14(11(18)13(12)24-15)21-9-5-3-8(4-6-9)16(19)20/h3-6,10-14,17-18H,7H2,1-2H3/t10-,11-,12+,13-,14+/m1/s1
• InChIKey: FMELJKWGVVVNFM-RGDJUOJXSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,4R,6R,7R,7aR)-4-(hydroxymethyl)-2,2-dimethyl-6-(4-nitrophenoxy)-hexahydro-[1,3]dioxolo[4,5-c]pyran-7-ol
• IUPAC传统名: (3aS,4R,6R,7R,7aR)-4-(hydroxymethyl)-2,2-dimethyl-6-(4-nitrophenoxy)-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
• 别名: 4-Nitrophenyl 3,4-O-(1-Methylethylidene)-α-D-galactopyranoside; p-Nitrophenyl 3,4-O-Isopropylidene-α-D-galactopyranoside

登记号

• CAS号: 29781-32-6
• PubChem SID: 164231264
• PubChem CID: 12902960

理论计算性质

• 极化表面积: 123.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.339626
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.0440211
• LogD (pH = 7.4): 1.0440162
• Log P: 1.0440212
• 摩尔折射率: 79.715 cm^3
• 极化性: 31.523449 Å^3

分子性质

理化性质

• 溶解度: Ethyl Acetate
• 外观: Off-White Solid