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

• ChemBase编号: 118980
• 分子式: C21H32O3
• 平均质量: 332.47698
• 单一同位素质量: 332.23514488
• SMILES: [C@@]12(C(=CC[C@@H]3[C@@H]1CC[C@]1([C@H]3CC[C@@H]1O)C)CC1(OCCO1)CC2)C
• Canonical SMILES: O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC1(C2)OCCO1
• InChI: InChI=1S/C21H32O3/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/h3,15-18,22H,4-13H2,1-2H3/t15-,16-,17-,18-,19-,20-/m0/s1
• InChIKey: QIOYEDVDPAWRGZ-RABCQHRBSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,2R,2'R,10'R,11'S,14'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'-ol
• IUPAC传统名: (1'S,2R,2'R,10'R,11'S,14'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'-ol
• 别名: (8R,9S,10R,13S,14S,17S)-10,13-dimethyl-1,2,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-17-ol

登记号

• PubChem SID: 162107244
• PubChem CID: 10711655

理论计算性质

• 极化性: 37.52401 Å^3
• 极化表面积: 38.69 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true
• Acid pKa: 19.377699
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2658184
• LogD (pH = 7.4): 3.2658184
• Log P: 3.2658184
• 摩尔折射率: 94.7027 cm^3