4-methoxy-6-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}cyclohexane-1,2,3,5-tetrol

• ChemBase编号: 126587
• 分子式: C19H34O16
• 平均质量: 518.46366
• 单一同位素质量: 518.18468501
• SMILES: COC1C(C(C(C(C1O)OC1C(C(C(C(O1)COC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)O)O
• Canonical SMILES: OCC1OC(OCC2OC(OC3C(O)C(O)C(C(C3O)OC)O)C(C(C2O)O)O)C(C(C1O)O)O
• InChI: InChI=1S/C19H34O16/c1-31-16-11(26)10(25)12(27)17(15(16)30)35-19-14(29)9(24)7(22)5(34-19)3-32-18-13(28)8(23)6(21)4(2-20)33-18/h4-30H,2-3H2,1H3
• InChIKey: ATDWJHOSZLOQDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}cyclohexane-1,2,3,5-tetrol
• IUPAC传统名: ciceritol
• 别名: α-D-galactpyranosyl-(1→6)-α-D-galactopyranosyl-(1→2)-4-O-methyl-chiro-inositol; Ciceritol

登记号

• CAS号: 88167-26-4
• PubChem SID: 162220917
• PubChem CID: 44237401
• Chemspider ID: 25779784
• 维基百科标题: Ciceritol

理论计算性质

• Acid pKa: 11.851395
• 质子受体: 16
• 质子供体: 11
• LogD (pH = 5.5): -6.680555
• LogD (pH = 7.4): -6.6805696
• Log P: -6.6805544
• 摩尔折射率: 105.3528 cm^3
• 极化性: 44.580196 Å^3
• 极化表面积: 268.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false