(1R,2R,3S,4S)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

• ChemBase编号: 147956
• 分子式: C10H14O5
• 平均质量: 214.21516
• 单一同位素质量: 214.08412355
• SMILES: C[C@@]12CC[C@@](O1)([C@@H]([C@@H]2C(=O)O)C(=O)O)C
• Canonical SMILES: OC(=O)[C@@H]1[C@H](C(=O)O)[C@]2(O[C@]1(C)CC2)C
• InChI: InChI=1S/C10H14O5/c1-9-3-4-10(2,15-9)6(8(13)14)5(9)7(11)12/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t5-,6+,9+,10-
• InChIKey: LOIACBOKCRBDOQ-XCVPVQRUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,3S,4S)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
• IUPAC传统名: (1R,2R,3S,4S)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
• 别名: 内-二甲基7-氧杂二环[2.2.1]庚烷-2,3-二羧酸酯; endo-Dimethyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

登记号

• CAS号: 88941-22-4
• PubChem SID: 162242137
• PubChem CID: 21154327

理论计算性质

• Acid pKa: 3.7248597
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5906212
• LogD (pH = 7.4): -4.574018
• Log P: 0.3741358
• 摩尔折射率: 48.8831 cm^3
• 极化性: 19.585539 Å^3
• 极化表面积: 83.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 99%
• Empirical Formula (Hill Notation): C10H14O5