[(1S,4S)-5-methyl-1-(4-methylpent-3-en-1-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl acetate

• ChemBase编号: 188754
• 分子式: C17H28O3
• 平均质量: 280.40242
• 单一同位素质量: 280.20384476
• SMILES: [C@]12(C(C[C@@](OC1)(CC2)CCC=C(C)C)C)COC(=O)C
• Canonical SMILES: CC(=O)OC[C@]12CC[C@](OC1)(CC2C)CCC=C(C)C
• InChI: InChI=1S/C17H28O3/c1-13(2)6-5-7-17-9-8-16(12-20-17,14(3)10-17)11-19-15(4)18/h6,14H,5,7-12H2,1-4H3/t14?,16-,17+/m1/s1
• InChIKey: AXJOCLMFQAZKPU-XMKPYSNPSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,4S)-5-methyl-1-(4-methylpent-3-en-1-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl acetate
• IUPAC传统名: [(1S,4S)-5-methyl-1-(4-methylpent-3-en-1-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl acetate

登记号

• PubChem SID: 164244664
• PubChem CID: 16397181

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2143102
• LogD (pH = 7.4): 3.2143102
• Log P: 3.2143102
• 摩尔折射率: 80.4024 cm^3
• 极化性: 31.796368 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Stereo- & Regioisomers
• 分类: Derivatives & analogs of Natural Compounds