(1R,5R)-2,2,4,6-tetramethyl-3-oxabicyclo[3.3.1]non-6-ene

• ChemBase编号: 185513
• 分子式: C12H20O
• 平均质量: 180.2866
• 单一同位素质量: 180.15141526
• SMILES: O1C([C@@H]2C[C@H](C1C)C(=CC2)C)(C)C
• Canonical SMILES: CC1OC(C)(C)[C@@H]2C[C@H]1C(=CC2)C
• InChI: InChI=1S/C12H20O/c1-8-5-6-10-7-11(8)9(2)13-12(10,3)4/h5,9-11H,6-7H2,1-4H3/t9?,10-,11-/m1/s1
• InChIKey: CBQGOGNKLHCXDV-FHZGLPGMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-2,2,4,6-tetramethyl-3-oxabicyclo[3.3.1]non-6-ene
• IUPAC传统名: (1R,5R)-2,2,4,6-tetramethyl-3-oxabicyclo[3.3.1]non-6-ene

登记号

• PubChem SID: 164241423
• PubChem CID: 16396320

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.6808703
• LogD (pH = 7.4): 2.6808703
• Log P: 2.6808703
• 摩尔折射率: 55.7709 cm^3
• 极化性: 21.838799 Å^3
• 极化表面积: 9.23 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: Derivatives & analogs of Natural Compounds