1,3,5,7-tetramethyl (1R,5R)-2,6-dihydroxybicyclo[3.3.1]nona-2,6-diene-1,3,5,7-tetracarboxylate

• ChemBase编号: 185732
• 分子式: C17H20O10
• 平均质量: 384.3347
• 单一同位素质量: 384.10564684
• SMILES: [C@]12(C(=C(C[C@](C(=C(C2)C(=O)OC)O)(C1)C(=O)OC)C(=O)OC)O)C(=O)OC
• Canonical SMILES: COC(=O)[C@]12CC(=C([C@](C1)(CC(=C2O)C(=O)OC)C(=O)OC)O)C(=O)OC
• InChI: InChI=1S/C17H20O10/c1-24-12(20)8-5-16(14(22)26-3)7-17(10(8)18,15(23)27-4)6-9(11(16)19)13(21)25-2/h18-19H,5-7H2,1-4H3/t16-,17-/m1/s1
• InChIKey: RTOPVTVAOFUQAH-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,5,7-tetramethyl (1R,5R)-2,6-dihydroxybicyclo[3.3.1]nona-2,6-diene-1,3,5,7-tetracarboxylate
• IUPAC传统名: 1,3,5,7-tetramethyl (1R,5R)-2,6-dihydroxybicyclo[3.3.1]nona-2,6-diene-1,3,5,7-tetracarboxylate

登记号

• PubChem SID: 164241642
• PubChem CID: 54686420

理论计算性质

• Acid pKa: 5.078725
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6355858
• LogD (pH = 7.4): -3.848832
• Log P: 0.060585905
• 摩尔折射率: 88.9792 cm^3
• 极化性: 34.721424 Å^3
• 极化表面积: 145.66 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: Derivatives & analogs of Natural Compounds