[(1S,5S)-4-ethyl-6,8-dimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

• ChemBase编号: 183363
• 分子式: C15H24O3
• 平均质量: 252.34926
• 单一同位素质量: 252.17254463
• SMILES: [C@]12(C[C@@H](C(=CC1C)C)C(OC2)CC)COC(=O)C
• Canonical SMILES: CCC1OC[C@@]2(C[C@H]1C(=CC2C)C)COC(=O)C
• InChI: InChI=1S/C15H24O3/c1-5-14-13-7-15(9-18-14,8-17-12(4)16)11(3)6-10(13)2/h6,11,13-14H,5,7-9H2,1-4H3/t11?,13-,14?,15+/m0/s1
• InChIKey: BPXWTOJCYFGBKR-KNZJIWTASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239273
• PubChem CID: 16395687

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3316152
• LogD (pH = 7.4): 2.3316152
• Log P: 2.3316152
• 摩尔折射率: 71.1108 cm^3
• 极化性: 28.114456 Å^3
• 极化表面积: 35.53 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: Isomers
• 分类: Rare Derivatives of Natural Compounds