[(9R)-6,8,9-trimethyl-4-(propan-2-ylidene)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

• ChemBase编号: 185255
• 分子式: C17H26O3
• 平均质量: 278.38654
• 单一同位素质量: 278.18819469
• SMILES: C12([C@@H](C(C(=C(C)C)OC2)C(=CC1C)C)C)COC(=O)C
• Canonical SMILES: CC(=O)OCC12COC(=C(C)C)C([C@H]2C)C(=CC1C)C
• InChI: InChI=1S/C17H26O3/c1-10(2)16-15-11(3)7-12(4)17(9-20-16,13(15)5)8-19-14(6)18/h7,12-13,15H,8-9H2,1-6H3/t12?,13-,15?,17?/m1/s1
• InChIKey: XPUXDIZNNJHBTE-URMCTSMKSA-N

名称和登记号

名称

• IUPAC标准名: [(9R)-6,8,9-trimethyl-4-(propan-2-ylidene)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
• IUPAC传统名: [(9R)-6,8,9-trimethyl-4-(propan-2-ylidene)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

登记号

• PubChem SID: 164241165
• PubChem CID: 16396233

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.529739
• LogD (pH = 7.4): 2.529739
• Log P: 2.529739
• 摩尔折射率: 81.4348 cm^3
• 极化性: 31.555222 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

• 分类: Rare Derivatives of Natural Compounds