methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-7-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromene-2-carboxylate

• ChemBase编号: 193658
• 分子式: C25H24O12
• 平均质量: 516.45086
• 单一同位素质量: 516.12677621
• SMILES: c1(c(oc2c(c1=O)ccc(c2)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)CO)O)O)O)C(=O)OC)c1cc2c(OCCO2)cc1
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(c(c3=O)c2ccc3c(c2)OCCO3)C(=O)OC)[C@@H]([C@@H]([C@@H]1O)O)O
• InChI: InChI=1S/C25H24O12/c1-32-24(31)23-18(11-2-5-14-16(8-11)34-7-6-33-14)19(27)13-4-3-12(9-15(13)36-23)35-25-22(30)21(29)20(28)17(10-26)37-25/h2-5,8-9,17,20-22,25-26,28-30H,6-7,10H2,1H3/t17-,20-,21-,22-,25-/m1/s1
• InChIKey: MKOFDBDBDHCQCO-MBICXCLHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249568
• PubChem CID: 16398158

理论计算性质

• Acid pKa: 12.20014
• 质子受体: 11
• 质子供体: 4
• LogD (pH = 5.5): 0.28592128
• LogD (pH = 7.4): 0.28591448
• Log P: 0.28592137
• 摩尔折射率: 122.8973 cm^3
• 极化性: 48.44392 Å^3
• 极化表面积: 170.44 Å^2
• 可自由旋转的化学键: 6
• 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