(1'R,2'S,3'S,7'R,8'S,9'R)-dispiro[cyclohexane-1,5'-[4,6,10,12]tetraoxatricyclo[7.3.0.03,7]dodecane-11',1''-cyclohexane]-2',8'-diol

• ChemBase编号: 162257
• 分子式: C18H28O6
• 平均质量: 340.41132
• 单一同位素质量: 340.18858862
• SMILES: [C@H]12[C@@H]([C@H]([C@H]3[C@@H]([C@@H]1O)OC1(O3)CCCCC1)O)OC1(O2)CCCCC1
• Canonical SMILES: O[C@@H]1[C@H]2OC3(O[C@@H]2[C@H]([C@@H]2[C@H]1OC1(O2)CCCCC1)O)CCCCC3
• InChI: InChI=1S/C18H28O6/c19-11-13-14(22-17(21-13)7-3-1-4-8-17)12(20)16-15(11)23-18(24-16)9-5-2-6-10-18/h11-16,19-20H,1-10H2/t11-,12-,13-,14-,15-,16+/m1/s1
• InChIKey: LJLFYCLESOMKAW-SJJUBHFPSA-N

名称和登记号

名称

• IUPAC标准名: (1'R,2'S,3'S,7'R,8'S,9'R)-dispiro[cyclohexane-1,5'-[4,6,10,12]tetraoxatricyclo[7.3.0.0^3,^7]dodecane-11',1''-cyclohexane]-2',8'-diol
• IUPAC传统名: (1'R,2'S,3'S,7'R,8'S,9'R)-dispiro[cyclohexane-1,5'-[4,6,10,12]tetraoxatricyclo[7.3.0.0^3,^7]dodecane-11',1''-cyclohexane]-2',8'-diol
• 别名: 1,2:4,5-Di-O-cyclohexylidene-L-myo-inositol; 1,2:4,5-Biscyclohexylidene L-myo-Inositol

登记号

• PubChem SID: 162256392
• PubChem CID: 10860754

理论计算性质

• Acid pKa: 12.729139
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1320176
• LogD (pH = 7.4): 2.1320155
• Log P: 2.1320176
• 摩尔折射率: 83.6618 cm^3
• 极化性: 34.338818 Å^3
• 极化表面积: 77.38 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B423260

Intermediate in the synthesis of phosphonate derivatives of myo-inositol for use in biochemical studies of inositol-binding proteins.

参考文献

• Fauroux, C., et al.: J. Med. Chem., 45, 1363 (2002)