(4S)-4-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)cyclohex-1-ene-1-carboxylic acid

• ChemBase编号: 306148
• 分子式: C16H26O8
• 平均质量: 346.37284
• 单一同位素质量: 346.16276779
• SMILES: O([C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C(C)(C)[C@@H]1CC=C(CC1)C(=O)O
• Canonical SMILES: OC[C@H]1O[C@@H](OC([C@H]2CCC(=CC2)C(=O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C16H26O8/c1-16(2,9-5-3-8(4-6-9)14(21)22)24-15-13(20)12(19)11(18)10(7-17)23-15/h3,9-13,15,17-20H,4-7H2,1-2H3,(H,21,22)/t9-,10-,11-,12+,13-,15+/m1/s1
• InChIKey: RQEWNDZNKBUWDH-LREAXHOUSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)cyclohex-1-ene-1-carboxylic acid
• IUPAC传统名: (4S)-4-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)cyclohex-1-ene-1-carboxylic acid
• 别名: Oleuropeic acid 8-O-glucoside

登记号

• CAS号: 865887-46-3

理论计算性质

• Acid pKa: 4.2603297
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -1.6666094
• LogD (pH = 7.4): -3.396367
• Log P: -0.40484554
• 摩尔折射率: 82.5924 cm^3
• 极化性: 33.073 Å^3
• 极化表面积: 136.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder