(2'S,7'S,13'R,15'S)-13'-bromo-2',15'-dimethylspiro[1,3-dioxolane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-4'-ene

• ChemBase编号: 195098
• 分子式: C21H31BrO2
• 平均质量: 395.37364
• 单一同位素质量: 394.15074223
• SMILES: [C@]12(C3([C@@H](CC1C1C([C@@]4([C@@H](CC1)CC=CC4)C)CC2)Br)OCCO3)C
• Canonical SMILES: Br[C@@H]1CC2[C@](C31OCCO3)(C)CCC1C2CC[C@@H]2[C@]1(C)CC=CC2
• InChI: InChI=1S/C21H31BrO2/c1-19-9-4-3-5-14(19)6-7-15-16(19)8-10-20(2)17(15)13-18(22)21(20)23-11-12-24-21/h3-4,14-18H,5-13H2,1-2H3/t14-,15?,16?,17?,18-,19+,20+/m1/s1
• InChIKey: QAHFVTOKOXJWRU-UBYPMQGISA-N

名称和登记号

名称

• IUPAC标准名: (2'S,7'S,13'R,15'S)-13'-bromo-2',15'-dimethylspiro[1,3-dioxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-4'-ene
• IUPAC传统名: (2'S,7'S,13'R,15'S)-13'-bromo-2',15'-dimethylspiro[1,3-dioxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-4'-ene

登记号

• PubChem SID: 164251008
• PubChem CID: 16398493

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.618781
• LogD (pH = 7.4): 5.618781
• Log P: 5.618781
• 摩尔折射率: 100.475 cm^3
• 极化性: 39.52726 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds