(1S)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene

• ChemBase编号: 184834
• 分子式: C14H24O
• 平均质量: 208.33976
• 单一同位素质量: 208.18271539
• SMILES: C1(=CC([C@H]2C(C1C(OC2)CCC)C)C)C
• Canonical SMILES: CCCC1OC[C@@H]2C(C1C(=CC2C)C)C
• InChI: InChI=1S/C14H24O/c1-5-6-13-14-10(3)7-9(2)12(8-15-13)11(14)4/h7,9,11-14H,5-6,8H2,1-4H3/t9?,11?,12-,13?,14?/m0/s1
• InChIKey: PLNTZIJJUMKIGW-OOYCSLHASA-N

名称和登记号

名称

• IUPAC标准名: (1S)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene
• IUPAC传统名: (1S)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene

登记号

• PubChem SID: 164240744
• PubChem CID: 42648535

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.524848
• LogD (pH = 7.4): 3.524848
• Log P: 3.524848
• 摩尔折射率: 64.9361 cm^3
• 极化性: 25.530487 Å^3
• 极化表面积: 9.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Rare Derivatives of Natural Compounds