(2E)-6-hydroxy-2-[(3-methoxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 228236
• 分子式: C22H22O10
• 平均质量: 446.40408
• 单一同位素质量: 446.1212969
• SMILES: C\1(=C/c2cc(c(O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)cc2)OC)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2OC)/C=C\2/Oc3c(C2=O)ccc(c3)O)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C22H22O10/c1-29-15-6-10(7-16-18(25)12-4-3-11(24)8-14(12)30-16)2-5-13(15)31-22-21(28)20(27)19(26)17(9-23)32-22/h2-8,17,19-24,26-28H,9H2,1H3/b16-7+/t17-,19+,20+,21-,22-/m1/s1
• InChIKey: JSHCIPDYXUVMEC-GXYRGBOOSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-6-hydroxy-2-[(3-methoxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2E)-6-hydroxy-2-[(3-methoxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methylidene]-1-benzofuran-3-one

登记号

• PubChem SID: 164284146
• PubChem CID: 71755351

理论计算性质

• Acid pKa: 7.6523986
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): 0.16637908
• LogD (pH = 7.4): -0.021793162
• Log P: 0.16940431
• 摩尔折射率: 109.6157 cm^3
• 极化性: 42.73076 Å^3
• 极化表面积: 155.14 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: Genuine Natural Compounds