[(1R,5R)-4,6,8-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

• ChemBase编号: 184597
• 分子式: C14H22O3
• 平均质量: 238.32268
• 单一同位素质量: 238.15689456
• SMILES: [C@@]12(C[C@H](C(=CC1C)C)C(OC2)C)COC(=O)C
• Canonical SMILES: CC(=O)OC[C@]12COC([C@H](C1)C(=CC2C)C)C
• InChI: InChI=1S/C14H22O3/c1-9-5-10(2)14(8-17-12(4)15)6-13(9)11(3)16-7-14/h5,10-11,13H,6-8H2,1-4H3/t10?,11?,13-,14-/m1/s1
• InChIKey: FLTREWUZEUGCGE-GVOSGWPFSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,5R)-4,6,8-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
• IUPAC传统名: [(1R,5R)-4,6,8-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

登记号

• PubChem SID: 164240507
• PubChem CID: 42648534

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8090929
• LogD (pH = 7.4): 1.8090929
• Log P: 1.8090929
• 摩尔折射率: 66.5868 cm^3
• 极化性: 26.274624 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 3
• 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