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

• ChemBase编号: 184454
• 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(O[C@@H]1C(C([C@@H](C(O1)CO)O)O)O)c(c2)CC)c1cc2c(OCO2)cc1
• Canonical SMILES: OCC1O[C@H](Oc2cc3occ(c(=O)c3cc2CC)c2ccc3c(c2)OCO3)C(C([C@@H]1O)O)O
• InChI: InChI=1S/C24H24O10/c1-2-11-5-13-17(7-16(11)33-24-23(29)22(28)21(27)19(8-25)34-24)30-9-14(20(13)26)12-3-4-15-18(6-12)32-10-31-15/h3-7,9,19,21-25,27-29H,2,8,10H2,1H3/t19?,21-,22?,23?,24+/m1/s1
• InChIKey: DAWHFJMVWWCEIH-YLLXYKFWSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240364
• PubChem CID: 16395977

理论计算性质

• Acid pKa: 12.200127
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): 1.3471584
• LogD (pH = 7.4): 1.3471516
• Log P: 1.3471584
• 摩尔折射率: 115.2746 cm^3
• 极化性: 45.66164 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