(1R)-4-(4,6-dimethylcyclohex-3-en-1-yl)-6,8-dimethyl-3-oxabicyclo[3.3.1]non-6-ene

• ChemBase编号: 181225
• 分子式: C18H28O
• 平均质量: 260.41432
• 单一同位素质量: 260.21401552
• SMILES: C12C(OC[C@H](C2)C(C=C1C)C)C1C(CC(=CC1)C)C
• Canonical SMILES: CC1=CCC(C(C1)C)C1OC[C@@H]2CC1C(=CC2C)C
• InChI: InChI=1S/C18H28O/c1-11-5-6-16(13(3)7-11)18-17-9-15(10-19-18)12(2)8-14(17)4/h5,8,12-13,15-18H,6-7,9-10H2,1-4H3/t12?,13?,15-,16?,17?,18?/m0/s1
• InChIKey: WBKMHGSGQSVCJQ-IBJYDOPYSA-N

名称和登记号

名称

• IUPAC标准名: (1R)-4-(4,6-dimethylcyclohex-3-en-1-yl)-6,8-dimethyl-3-oxabicyclo[3.3.1]non-6-ene
• IUPAC传统名: (1R)-4-(4,6-dimethylcyclohex-3-en-1-yl)-6,8-dimethyl-3-oxabicyclo[3.3.1]non-6-ene

登记号

• PubChem SID: 164237135
• PubChem CID: 16395156

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.196672
• LogD (pH = 7.4): 4.196672
• Log P: 4.196672
• 摩尔折射率: 82.2061 cm^3
• 极化性: 31.941336 Å^3
• 极化表面积: 9.23 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