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

• ChemBase编号: 203400
• 分子式: C18H22O8
• 平均质量: 366.36248
• 单一同位素质量: 366.13146766
• SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)Oc1c2c(cc(=O)oc2cc(c1)C)CC
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc(C)cc3c2c(CC)cc(=O)o3)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C18H22O8/c1-3-9-6-13(20)24-10-4-8(2)5-11(14(9)10)25-18-17(23)16(22)15(21)12(7-19)26-18/h4-6,12,15-19,21-23H,3,7H2,1-2H3/t12-,15-,16+,17-,18-/m1/s1
• InChIKey: HEGJAFKWWWQSLT-SOGIYBJLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259310
• PubChem CID: 7091456

理论计算性质

• Acid pKa: 12.200111
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 0.4691108
• LogD (pH = 7.4): 0.469104
• Log P: 0.46911085
• 摩尔折射率: 89.5981 cm^3
• 极化性: 35.45301 Å^3
• 极化表面积: 125.68 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: Derivatives & analogs of Natural Compounds