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

• ChemBase编号: 183467
• 分子式: C13H20O3
• 平均质量: 224.2961
• 单一同位素质量: 224.1412445
• SMILES: [C@H]12C(=CC[C@](C1)(COC2C)COC(=O)C)C
• Canonical SMILES: CC(=O)OC[C@@]12COC([C@H](C2)C(=CC1)C)C
• InChI: InChI=1S/C13H20O3/c1-9-4-5-13(8-16-11(3)14)6-12(9)10(2)15-7-13/h4,10,12H,5-8H2,1-3H3/t10?,12-,13+/m1/s1
• InChIKey: UQRLRNHDOCTSLK-SOYIIFOFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239377
• PubChem CID: 16395714

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5220737
• LogD (pH = 7.4): 1.5220737
• Log P: 1.5220737
• 摩尔折射率: 62.0382 cm^3
• 极化性: 24.435738 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: Isomers
• 分类: Rare Derivatives of Natural Compounds