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

• ChemBase编号: 182924
• 分子式: C24H24O10
• 平均质量: 472.44136
• 单一同位素质量: 472.13694697
• SMILES: c1(c(=O)c2c(oc1)cc(OC[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: OC[C@H]1O[C@@H](COc2ccc3c(c2)occ(c3=O)c2ccc3c(c2)OCCO3)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C24H24O10/c25-9-19-22(27)24(29)23(28)20(34-19)11-32-13-2-3-14-17(8-13)33-10-15(21(14)26)12-1-4-16-18(7-12)31-6-5-30-16/h1-4,7-8,10,19-20,22-25,27-29H,5-6,9,11H2/t19-,20+,22-,23+,24+/m1/s1
• InChIKey: QEDQGHBIRSFRIX-JXNNMWDUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238834
• PubChem CID: 16395566

理论计算性质

• Acid pKa: 12.584186
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): 0.012956429
• LogD (pH = 7.4): 0.012953626
• Log P: 0.012956465
• 摩尔折射率: 115.7555 cm^3
• 极化性: 45.73855 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: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds