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

• ChemBase编号: 180910
• 分子式: C20H33NO3
• 平均质量: 335.48092
• 单一同位素质量: 335.24604392
• SMILES: C12([C@H](C(C(=CC1C)C)C(OC2)CN1CCCCC1)C)COC(=O)C
• Canonical SMILES: CC(=O)OCC12COC(C([C@@H]2C)C(=CC1C)C)CN1CCCCC1
• InChI: InChI=1S/C20H33NO3/c1-14-10-15(2)20(12-23-17(4)22)13-24-18(19(14)16(20)3)11-21-8-6-5-7-9-21/h10,15-16,18-19H,5-9,11-13H2,1-4H3/t15?,16-,18?,19?,20?/m0/s1
• InChIKey: DMZHTDDKCJBBRN-OHJGJUJKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164236820
• PubChem CID: 16395084

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7378678
• LogD (pH = 7.4): 0.6480596
• Log P: 2.6083145
• 摩尔折射率: 96.5479 cm^3
• 极化性: 38.119904 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5
• 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: Rare Derivatives of Natural Compounds