[(1R,9R)-6,8,9-trimethyl-4-(pyridin-3-yl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

• ChemBase编号: 185085
• 分子式: C19H25NO3
• 平均质量: 315.4067
• 单一同位素质量: 315.18344367
• SMILES: [C@]12([C@H](C(C(=CC1C)C)C(OC2)c1cnccc1)C)COC(=O)C
• Canonical SMILES: CC(=O)OC[C@]12COC(C([C@@H]2C)C(=CC1C)C)c1cccnc1
• InChI: InChI=1S/C19H25NO3/c1-12-8-13(2)19(10-22-15(4)21)11-23-18(17(12)14(19)3)16-6-5-7-20-9-16/h5-9,13-14,17-18H,10-11H2,1-4H3/t13?,14-,17?,18?,19+/m1/s1
• InChIKey: LANFJOBBEPUSIU-VSZFVKLUSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,9R)-6,8,9-trimethyl-4-(pyridin-3-yl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
• IUPAC传统名: [(1R,9R)-6,8,9-trimethyl-4-(pyridin-3-yl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

登记号

• PubChem SID: 164240995
• PubChem CID: 16396177

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1893792
• LogD (pH = 7.4): 2.24533
• Log P: 2.2461047
• 摩尔折射率: 88.8425 cm^3
• 极化性: 34.962467 Å^3
• 极化表面积: 48.42 Å^2
• 可自由旋转的化学键: 4
• 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