(2R,3R,4R,5S,6R)-3,4,5-tris(acetyloxy)-6-{[6-(acetyloxy)-5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid

• ChemBase编号: 182317
• 分子式: C29H26O15
• 平均质量: 614.50774
• 单一同位素质量: 614.12717013
• SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)Oc1c(c(c2c(=O)cc(oc2c1)c1ccccc1)O)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C(=O)O
• Canonical SMILES: CC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)C(=O)O)Oc1cc2oc(cc(=O)c2c(c1OC(=O)C)O)c1ccccc1
• InChI: InChI=1S/C29H26O15/c1-12(30)38-23-20(11-19-21(22(23)35)17(34)10-18(42-19)16-8-6-5-7-9-16)43-29-27(41-15(4)33)25(40-14(3)32)24(39-13(2)31)26(44-29)28(36)37/h5-11,24-27,29,35H,1-4H3,(H,36,37)/t24-,25-,26-,27+,29+/m1/s1
• InChIKey: KXVRUTRUTLGTEP-JOVHSHKASA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4R,5S,6R)-3,4,5-tris(acetyloxy)-6-{[6-(acetyloxy)-5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid
• IUPAC传统名: (2R,3R,4R,5S,6R)-3,4,5-tris(acetyloxy)-6-{[6-(acetyloxy)-5-hydroxy-4-oxo-2-phenylchromen-7-yl]oxy}oxane-2-carboxylic acid

登记号

• PubChem SID: 164238227
• PubChem CID: 16395416

理论计算性质

• Acid pKa: 2.7203796
• 质子受体: 11
• 质子供体: 2
• LogD (pH = 5.5): -0.06619434
• LogD (pH = 7.4): -0.86111385
• Log P: 2.643098
• 摩尔折射率: 141.5317 cm^3
• 极化性: 56.245033 Å^3
• 极化表面积: 207.49 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds