(1R,5R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-ene

• ChemBase编号: 182211
• 分子式: C17H22O
• 平均质量: 242.35598
• 单一同位素质量: 242.16706532
• SMILES: C1(=CC([C@@H]2C([C@H]1C(OC2)c1ccccc1)C)C)C
• Canonical SMILES: CC1=CC(C)[C@@H]2C([C@H]1C(OC2)c1ccccc1)C
• InChI: InChI=1S/C17H22O/c1-11-9-12(2)16-13(3)15(11)10-18-17(16)14-7-5-4-6-8-14/h4-9,11,13,15-17H,10H2,1-3H3/t11?,13?,15-,16+,17?/m1/s1
• InChIKey: NNHYOOCXPLESAS-HDAJCPPQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-ene
• IUPAC传统名: (1R,5R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-ene

登记号

• PubChem SID: 164238121
• PubChem CID: 16395389

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.925422
• LogD (pH = 7.4): 3.925422
• Log P: 3.925422
• 摩尔折射率: 75.6751 cm^3
• 极化性: 29.61934 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

• 分类: Rare Derivatives of Natural Compounds