(4'aR,6'S,7'S,8'R,8'aS)-6'-(4-nitrophenoxy)-hexahydrospiro[cyclohexane-1,2'-pyrano[3,2-d][1,3]dioxine]-7',8'-diol

• ChemBase编号: 175339
• 分子式: C18H23NO8
• 平均质量: 381.37712
• 单一同位素质量: 381.1423667
• SMILES: [C@H]1([C@@H]([C@@H](O[C@H]2[C@H]1OC1(OC2)CCCCC1)Oc1ccc(cc1)[N+](=O)[O-])O)O
• Canonical SMILES: O[C@@H]1[C@@H](O[C@H]2[C@H]([C@@H]1O)OC1(OC2)CCCCC1)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C18H23NO8/c20-14-15(21)17(25-12-6-4-11(5-7-12)19(22)23)26-13-10-24-18(27-16(13)14)8-2-1-3-9-18/h4-7,13-17,20-21H,1-3,8-10H2/t13-,14-,15+,16-,17-/m1/s1
• InChIKey: ISZQEKQIBZZACU-NQNKBUKLSA-N

名称和登记号

名称

• IUPAC标准名: (4'aR,6'S,7'S,8'R,8'aS)-6'-(4-nitrophenoxy)-hexahydrospiro[cyclohexane-1,2'-pyrano[3,2-d][1,3]dioxine]-7',8'-diol
• IUPAC传统名: (4'aR,6'S,7'S,8'R,8'aS)-6'-(4-nitrophenoxy)-hexahydrospiro[cyclohexane-1,2'-pyrano[3,2-d][1,3]dioxine]-7',8'-diol
• 别名: p-Nitrophenyl 4,6-Cyclohexylidene-β-D-mannopyranoside

登记号

• CAS号: 102717-16-8
• PubChem SID: 164231249
• PubChem CID: 71307233

理论计算性质

• Acid pKa: 12.263495
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 2.2986102
• LogD (pH = 7.4): 2.2986042
• Log P: 2.2986102
• 摩尔折射率: 91.4514 cm^3
• 极化性: 36.276962 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: Chloroform; Ethyl Acetate; Methanol
• 外观: Pale Yellow Foam