(2R,2'R,15'S)-2',15'-dimethylspiro[oxetane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-7'-en-5'-ol

• ChemBase编号: 201876
• 分子式: C21H32O2
• 平均质量: 316.47758
• 单一同位素质量: 316.24023026
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CC[C@@]31OCC3)C)CC(CC2)O)C
• Canonical SMILES: OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3CC[C@]32CCO3)C)C1)C
• InChI: InChI=1S/C21H32O2/c1-19-8-5-15(22)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20)11-12-23-21/h3,15-18,22H,4-13H2,1-2H3/t15?,16?,17?,18?,19-,20-,21+/m0/s1
• InChIKey: SPPQPIJYSMWOGE-LIASXULMSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257786
• PubChem CID: 16399949

理论计算性质

• Acid pKa: 18.20429
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2535074
• LogD (pH = 7.4): 3.2535074
• Log P: 3.2535074
• 摩尔折射率: 93.0184 cm^3
• 极化性: 36.836803 Å^3
• 极化表面积: 29.46 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: Rare Derivatives of Natural Compounds