[(1S,5R)-4,6,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

• ChemBase编号: 185340
• 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(=CC2)C)C(OC1)C)C)COC(=O)C
• Canonical SMILES: CC(=O)OC[C@@]12COC([C@H](C2C)C(=CC1)C)C
• InChI: InChI=1S/C14H22O3/c1-9-5-6-14(8-17-12(4)15)7-16-11(3)13(9)10(14)2/h5,10-11,13H,6-8H2,1-4H3/t10?,11?,13-,14-/m0/s1
• InChIKey: KSCMOJQRHWGLDT-OQSWDALSSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,5R)-4,6,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
• IUPAC传统名: [(1S,5R)-4,6,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

登记号

• PubChem SID: 164241250
• PubChem CID: 16396261

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: 6:1,Diastereomers
• 分类: Derivatives & analogs of Natural Compounds