ethyl (2R,3S)-3-[4-(propan-2-yloxy)phenyl]-2-propyloxirane-2-carboxylate

• ChemBase编号: 182633
• 分子式: C17H24O4
• 平均质量: 292.37006
• 单一同位素质量: 292.16745925
• SMILES: [C@@]1(O[C@H]1c1ccc(OC(C)C)cc1)(C(=O)OCC)CCC
• Canonical SMILES: CCC[C@]1(O[C@H]1c1ccc(cc1)OC(C)C)C(=O)OCC
• InChI: InChI=1S/C17H24O4/c1-5-11-17(16(18)19-6-2)15(21-17)13-7-9-14(10-8-13)20-12(3)4/h7-10,12,15H,5-6,11H2,1-4H3/t15-,17+/m0/s1
• InChIKey: WMIGJGUVDFCQOU-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (2R,3S)-3-[4-(propan-2-yloxy)phenyl]-2-propyloxirane-2-carboxylate
• IUPAC传统名: ethyl (2R,3S)-3-(4-isopropoxyphenyl)-2-propyloxirane-2-carboxylate

登记号

• PubChem SID: 164238543
• PubChem CID: 7075620

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9454749
• LogD (pH = 7.4): 3.9454749
• Log P: 3.9454749
• 摩尔折射率: 80.1428 cm^3
• 极化性: 31.984632 Å^3
• 极化表面积: 48.06 Å^2
• 可自由旋转的化学键: 8
• 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