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

• ChemBase编号: 191936
• 分子式: C23H22O10
• 平均质量: 458.41478
• 单一同位素质量: 458.1212969
• SMILES: c1(c(=O)c2c(oc1)cc(O[C@H]1C(C([C@@H](C(O1)CO)O)O)O)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: OCC1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc3c(c2)OCCO3)C(C([C@@H]1O)O)O
• InChI: InChI=1S/C23H22O10/c24-9-18-20(26)21(27)22(28)23(33-18)32-12-2-3-13-16(8-12)31-10-14(19(13)25)11-1-4-15-17(7-11)30-6-5-29-15/h1-4,7-8,10,18,20-24,26-28H,5-6,9H2/t18?,20-,21?,22?,23-/m1/s1
• InChIKey: BAIAFWNWTHLWBX-LVCOMAGMSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247846
• PubChem CID: 25075948

理论计算性质

• Acid pKa: 12.20014
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): 0.27906737
• LogD (pH = 7.4): 0.2790606
• Log P: 0.27906746
• 摩尔折射率: 110.8229 cm^3
• 极化性: 43.911594 Å^3
• 极化表面积: 144.14 Å^2
• 可自由旋转的化学键: 4
• 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