(3s,6r)-3-ethyl-7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-8-ene

• ChemBase编号: 182843
• 分子式: C14H24O2
• 平均质量: 224.33916
• 单一同位素质量: 224.17763001
• SMILES: [C@@]12(C(C=C(CC1C)C)C)CO[C@@H](OC2)CC
• Canonical SMILES: CC[C@@H]1OC[C@]2(CO1)C(C)CC(=CC2C)C
• InChI: InChI=1S/C14H24O2/c1-5-13-15-8-14(9-16-13)11(3)6-10(2)7-12(14)4/h6,11-13H,5,7-9H2,1-4H3/t11?,12?,13-,14-
• InChIKey: IWBFEUOOZQXQEZ-XTWLIDDBSA-N

名称和登记号

名称

• IUPAC标准名: (3s,6r)-3-ethyl-7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-8-ene
• IUPAC传统名: (3s,6r)-3-ethyl-7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-8-ene

登记号

• PubChem SID: 164238753
• PubChem CID: 3726191

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2396488
• LogD (pH = 7.4): 3.2396488
• Log P: 3.2396488
• 摩尔折射率: 66.3289 cm^3
• 极化性: 26.201612 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds