3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)-7-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

• ChemBase编号: 194300
• 分子式: C24H21F3O10
• 平均质量: 526.4127496
• 单一同位素质量: 526.10868153
• SMILES: c1(c(c(=O)c2c(o1)cc(O[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)cc2)c1cc2c(OCCO2)cc1)C(F)(F)F
• Canonical SMILES: OC[C@@H]1O[C@H](Oc2ccc3c(c2)oc(c(c3=O)c2ccc3c(c2)OCCO3)C(F)(F)F)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C24H21F3O10/c25-24(26,27)22-17(10-1-4-13-15(7-10)34-6-5-33-13)18(29)12-3-2-11(8-14(12)36-22)35-23-21(32)20(31)19(30)16(9-28)37-23/h1-4,7-8,16,19-21,23,28,30-32H,5-6,9H2/t16-,19-,20+,21-,23-/m0/s1
• InChIKey: HDBMUOUNOGEIDP-QRDGOAKLSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)-7-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)-7-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

登记号

• PubChem SID: 164250210
• PubChem CID: 1747940

理论计算性质

• Acid pKa: 12.20014
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): 1.0794283
• LogD (pH = 7.4): 1.0794216
• Log P: 1.0794284
• 摩尔折射率: 117.3435 cm^3
• 极化性: 45.2324 Å^3
• 极化表面积: 144.14 Å^2
• 可自由旋转的化学键: 5
• 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