(1'S,2'R,6'R,8'S,9'R)-dispiro[cyclohexane-1,4'-[3,5,7,10,12]pentaoxatricyclo[7.3.0.02,6]dodecane-11',1''-cyclohexane]-8'-carboxylic acid

• ChemBase编号: 187205
• 分子式: C18H26O7
• 平均质量: 354.39484
• 单一同位素质量: 354.16785317
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC1(O3)CCCCC1)C(=O)O)OC1(O2)CCCCC1
• Canonical SMILES: OC(=O)[C@H]1O[C@@H]2OC3(O[C@@H]2[C@@H]2[C@H]1OC1(O2)CCCCC1)CCCCC3
• InChI: InChI=1S/C18H26O7/c19-15(20)13-11-12(23-17(22-11)7-3-1-4-8-17)14-16(21-13)25-18(24-14)9-5-2-6-10-18/h11-14,16H,1-10H2,(H,19,20)/t11-,12+,13+,14-,16-/m1/s1
• InChIKey: DKIDUEFGXKKXNI-WZYWGQKZSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,2'R,6'R,8'S,9'R)-dispiro[cyclohexane-1,4'-[3,5,7,10,12]pentaoxatricyclo[7.3.0.0^2,^6]dodecane-11',1''-cyclohexane]-8'-carboxylic acid
• IUPAC传统名: (1'S,2'R,6'R,8'S,9'R)-dispiro[cyclohexane-1,4'-[3,5,7,10,12]pentaoxatricyclo[7.3.0.0^2,^6]dodecane-11',1''-cyclohexane]-8'-carboxylic acid

登记号

• PubChem SID: 164243115
• PubChem CID: 11863739

理论计算性质

• Acid pKa: 3.729766
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5317143
• LogD (pH = 7.4): 0.008527379
• Log P: 3.3017626
• 摩尔折射率: 83.6776 cm^3
• 极化性: 34.37147 Å^3
• 极化表面积: 83.45 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds