pent-4-yn-2-yl (1R,5R)-3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate

• ChemBase编号: 186526
• 分子式: C15H20O4
• 平均质量: 264.3169
• 单一同位素质量: 264.13615912
• SMILES: C1(=O)[C@@H]2C(C(=O)OC(CC#C)C)C(C[C@@](O1)(C2)C)C
• Canonical SMILES: C#CCC(OC(=O)C1C(C)C[C@@]2(C[C@@H]1C(=O)O2)C)C
• InChI: InChI=1S/C15H20O4/c1-5-6-10(3)18-14(17)12-9(2)7-15(4)8-11(12)13(16)19-15/h1,9-12H,6-8H2,2-4H3/t9?,10?,11?,12?,15-/m1/s1
• InChIKey: OBVSWDKFQWVQOD-WIRAZVARSA-N

名称和登记号

名称

• IUPAC标准名: pent-4-yn-2-yl (1R,5R)-3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
• IUPAC传统名: pent-4-yn-2-yl (1R,5R)-3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate

登记号

• PubChem SID: 164242436
• PubChem CID: 16396605

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0374627
• LogD (pH = 7.4): 2.0374627
• Log P: 2.0374627
• 摩尔折射率: 68.973 cm^3
• 极化性: 27.364626 Å^3
• 极化表面积: 52.6 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

• 分类: Derivatives & analogs of Natural Compounds