(2S,3E,4S)-4-(carboxymethyl)-3-ethylidene-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylic acid

• ChemBase编号: 305259
• 分子式: C16H22O11
• 平均质量: 390.33928
• 单一同位素质量: 390.11621152
• SMILES: [C@@H]1(/C(=C\C)/[C@@H](OC=C1C(=O)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)CC(=O)O
• Canonical SMILES: C/C=C\1/[C@@H](OC=C([C@H]1CC(=O)O)C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C16H22O11/c1-2-6-7(3-10(18)19)8(14(23)24)5-25-15(6)27-16-13(22)12(21)11(20)9(4-17)26-16/h2,5,7,9,11-13,15-17,20-22H,3-4H2,1H3,(H,18,19)(H,23,24)/b6-2+/t7-,9+,11+,12-,13+,15-,16-/m0/s1
• InChIKey: PNMNSRMFRJNZFD-IPEIANHJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3E,4S)-4-(carboxymethyl)-3-ethylidene-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylic acid
• IUPAC传统名: (4S,5E,6S)-4-(carboxymethyl)-5-ethylidene-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylic acid
• 别名: NPD; Oleoside

登记号

• CAS号: 178600-68-5

理论计算性质

• Acid pKa: 3.6409504
• 质子受体: 11
• 质子供体: 6
• LogD (pH = 5.5): -4.822864
• LogD (pH = 7.4): -8.092155
• Log P: -1.8198494
• 摩尔折射率: 85.3506 cm^3
• 极化性: 34.28179 Å^3
• 极化表面积: 183.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder