ethyl (2R,6R)-1-hydroxy-8-methyl-3,9,11-trioxatricyclo[4.3.1.12,5]undec-7-ene-7-carboxylate

• ChemBase编号: 181989
• 分子式: C12H16O6
• 平均质量: 256.25184
• 单一同位素质量: 256.09468823
• SMILES: C1(=C(OC2([C@H]3OC([C@H]1C2)CO3)O)C)C(=O)OCC
• Canonical SMILES: CC1=C([C@@H]2CC(O1)(O)[C@H]1OC2CO1)C(=O)OCC
• InChI: InChI=1S/C12H16O6/c1-3-15-10(13)9-6(2)18-12(14)4-7(9)8-5-16-11(12)17-8/h7-8,11,14H,3-5H2,1-2H3/t7-,8?,11+,12?/m0/s1
• InChIKey: MCZHXNNYIMTKRZ-QTMLNMKFSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (2R,6R)-1-hydroxy-8-methyl-3,9,11-trioxatricyclo[4.3.1.1^2,^5]undec-7-ene-7-carboxylate
• IUPAC传统名: ethyl (2R,6R)-1-hydroxy-8-methyl-3,9,11-trioxatricyclo[4.3.1.1^2,^5]undec-7-ene-7-carboxylate

登记号

• PubChem SID: 164237899
• PubChem CID: 25088382

理论计算性质

• Acid pKa: 6.46584
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39438134
• LogD (pH = 7.4): -0.52398723
• Log P: 0.43874523
• 摩尔折射率: 60.4963 cm^3
• 极化性: 24.024012 Å^3
• 极化表面积: 74.22 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