(2R,2'S)-2',14',14'-trimethylspiro[oxirane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-11'(15')-ene

• ChemBase编号: 183336
• 分子式: C21H32O
• 平均质量: 300.47818
• 单一同位素质量: 300.24531564
• SMILES: C12=C(C(CC2)(C)C)CCC2[C@@]3(C(C[C@]4(OC4)CC3)CCC12)C
• Canonical SMILES: C[C@]12CC[C@@]3(CC1CCC1C2CCC2=C1CCC2(C)C)CO3
• InChI: InChI=1S/C21H32O/c1-19(2)9-8-16-15-5-4-14-12-21(13-22-21)11-10-20(14,3)18(15)7-6-17(16)19/h14-15,18H,4-13H2,1-3H3/t14?,15?,18?,20-,21+/m0/s1
• InChIKey: YFLXUZAVNAHBJJ-VIAHHDAQSA-N

名称和登记号

名称

• IUPAC标准名: (2R,2'S)-2',14',14'-trimethylspiro[oxirane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-11'(15')-ene
• IUPAC传统名: (2R,2'S)-2',14',14'-trimethylspiro[oxirane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-11'(15')-ene

登记号

• PubChem SID: 164239246
• PubChem CID: 16395677

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.66772
• LogD (pH = 7.4): 4.66772
• Log P: 4.66772
• 摩尔折射率: 90.9195 cm^3
• 极化性: 36.238274 Å^3
• 极化表面积: 12.53 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: Rare Derivatives of Natural Compounds