[(1R,5S)-6-methyl-4-(propan-2-yl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

• ChemBase编号: 183592
• 分子式: C15H24O3
• 平均质量: 252.34926
• 单一同位素质量: 252.17254463
• SMILES: [C@@H]12C(OC[C@](C2)(CC=C1C)COC(=O)C)C(C)C
• Canonical SMILES: CC(=O)OC[C@]12COC([C@@H](C2)C(=CC1)C)C(C)C
• InChI: InChI=1S/C15H24O3/c1-10(2)14-13-7-15(9-18-14,6-5-11(13)3)8-17-12(4)16/h5,10,13-14H,6-9H2,1-4H3/t13-,14?,15-/m0/s1
• InChIKey: XBGGGYYPMOJXQG-LWEDLAQUSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,5S)-6-methyl-4-(propan-2-yl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
• IUPAC传统名: [(1R,5S)-4-isopropyl-6-methyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

登记号

• PubChem SID: 164239502
• PubChem CID: 16395743

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.409569
• LogD (pH = 7.4): 2.409569
• Log P: 2.409569
• 摩尔折射率: 71.0338 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: Derivatives & analogs of Natural Compounds