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

• ChemBase编号: 186454
• 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]3[C@@H](OC4(O3)CCCCC4)[C@H](O[C@@H]1OC1(O2)CCCCC1)CO
• Canonical SMILES: OC[C@H]1O[C@@H]2OC3(O[C@@H]2[C@@H]2[C@H]1OC1(O2)CCCCC1)CCCCC3
• InChI: InChI=1S/C18H28O6/c19-11-12-13-14(22-17(21-13)7-3-1-4-8-17)15-16(20-12)24-18(23-15)9-5-2-6-10-18/h12-16,19H,1-11H2/t12-,13+,14+,15-,16-/m1/s1
• InChIKey: LIHCUFZIUGBQAA-LYYZXLFJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242364
• PubChem CID: 10936734

理论计算性质

• Acid pKa: 14.58255
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.981488
• LogD (pH = 7.4): 2.981488
• Log P: 2.981488
• 摩尔折射率: 83.8102 cm^3
• 极化性: 34.40797 Å^3
• 极化表面积: 66.38 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