(1'S,2R,2'R,10'R,11'S,15'S)-2',15'-dimethylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-7'-en-14'-one

• ChemBase编号: 210165
• 分子式: C21H30O3
• 平均质量: 330.4611
• 单一同位素质量: 330.21949482
• SMILES: [C@@]12(C(=CC[C@@H]3[C@@H]1CC[C@]1([C@H]3CCC1=O)C)CC1(OCCO1)CC2)C
• Canonical SMILES: O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC1(C2)OCCO1
• InChI: InChI=1S/C21H30O3/c1-19-9-10-21(23-11-12-24-21)13-14(19)3-4-15-16-5-6-18(22)20(16,2)8-7-17(15)19/h3,15-17H,4-13H2,1-2H3/t15-,16-,17-,19-,20-/m0/s1
• InChIKey: USGKSIJYOHEDEV-TXTPUJOMSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,2R,2'R,10'R,11'S,15'S)-2',15'-dimethylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-7'-en-14'-one
• IUPAC传统名: (1'S,2R,2'R,10'R,11'S,15'S)-2',15'-dimethylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-7'-en-14'-one

登记号

• PubChem SID: 164266075
• PubChem CID: 10758834

理论计算性质

• Acid pKa: 19.957706
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8293462
• LogD (pH = 7.4): 3.8293462
• Log P: 3.8293462
• 摩尔折射率: 93.8804 cm^3
• 极化性: 36.977493 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds