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

• ChemBase编号: 186999
• 分子式: C21H34O6
• 平均质量: 382.49106
• 单一同位素质量: 382.23553881
• SMILES: [C@@H]12[C@@H]3[C@@H](OC4(O3)CCCCC4)C(O[C@@H]1OC1(O2)CCCCC1)COCCC
• Canonical SMILES: CCCOCC1O[C@@H]2OC3(O[C@@H]2[C@@H]2[C@H]1OC1(O2)CCCCC1)CCCCC3
• InChI: InChI=1S/C21H34O6/c1-2-13-22-14-15-16-17(25-20(24-16)9-5-3-6-10-20)18-19(23-15)27-21(26-18)11-7-4-8-12-21/h15-19H,2-14H2,1H3/t15?,16-,17-,18+,19+/m0/s1
• InChIKey: ZYKOCHZYVSYMDU-FGLHZPMASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242909
• PubChem CID: 16396710

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.503945
• LogD (pH = 7.4): 4.503945
• Log P: 4.503945
• 摩尔折射率: 97.834 cm^3
• 极化性: 39.970158 Å^3
• 极化表面积: 55.38 Å^2
• 可自由旋转的化学键: 4
• 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