(2R,2'R,10'R,15'S)-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-6'-ene-5,5'-dione

• ChemBase编号: 183783
• 分子式: C22H30O3
• 平均质量: 342.4718
• 单一同位素质量: 342.21949482
• SMILES: [C@]12([C@@]3(OC(=O)CC3)CCC1[C@H]1C([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1C2CC[C@]2(C1CC[C@]12CCC(=O)O1)C)C
• InChI: InChI=1S/C22H30O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h13,16-18H,3-12H2,1-2H3/t16-,17?,18?,20+,21+,22-/m1/s1
• InChIKey: UWBICEKKOYXZRG-KUGJOEFMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,2'R,10'R,15'S)-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-6'-ene-5,5'-dione
• IUPAC传统名: (2R,2'R,10'R,15'S)-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-6'-ene-5,5'-dione

登记号

• PubChem SID: 164239693
• PubChem CID: 16395792

理论计算性质

• Acid pKa: 19.086731
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9573205
• LogD (pH = 7.4): 3.9573205
• Log P: 3.9573205
• 摩尔折射率: 96.3662 cm^3
• 极化性: 38.199684 Å^3
• 极化表面积: 43.37 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