(2E,4E)-5-[(1S,3S,5S,8S)-3,8-dihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-(hydroxymethyl)penta-2,4-dienoic acid

• ChemBase编号: 304457
• 分子式: C15H20O7
• 平均质量: 312.3151
• 单一同位素质量: 312.12090298
• SMILES: [C@H]1(C[C@]2([C@@]([C@@](C(=O)O2)(C1)C)(/C=C/C(=C\C(=O)O)/CO)O)C)O
• Canonical SMILES: OC/C(=C/C(=O)O)/C=C/[C@@]1(O)[C@]2(C)C[C@H](C[C@]1(C)C(=O)O2)O
• InChI: InChI=1S/C15H20O7/c1-13-6-10(17)7-14(2,22-12(13)20)15(13,21)4-3-9(8-16)5-11(18)19/h3-5,10,16-17,21H,6-8H2,1-2H3,(H,18,19)/b4-3+,9-5+/t10-,13+,14-,15-/m0/s1
• InChIKey: LYUJWBPVDZIFEZ-MCJLWJPGSA-N

名称和登记号

名称

• IUPAC标准名: (2E,4E)-5-[(1S,3S,5S,8S)-3,8-dihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-(hydroxymethyl)penta-2,4-dienoic acid
• IUPAC传统名: (2E,4E)-5-[(1S,3S,5S,8S)-3,8-dihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-(hydroxymethyl)penta-2,4-dienoic acid
• 别名: BBP00647

理论计算性质

• Acid pKa: 4.2457204
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.0785606
• LogD (pH = 7.4): -3.804881
• Log P: -0.8030459
• 摩尔折射率: 76.739 cm^3
• 极化性: 29.71406 Å^3
• 极化表面积: 124.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Cryst.