3,4,8-trimethyl-7-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one

• ChemBase编号: 203053
• 分子式: C18H22O8
• 平均质量: 366.36248
• 单一同位素质量: 366.13146766
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C)C
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc3c(c2C)oc(=O)c(c3C)C)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C18H22O8/c1-7-8(2)17(23)26-16-9(3)11(5-4-10(7)16)24-18-15(22)14(21)13(20)12(6-19)25-18/h4-5,12-15,18-22H,6H2,1-3H3/t12-,13+,14+,15-,18-/m1/s1
• InChIKey: JJNVLOOPWAFBDM-SUKQMUEJSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,8-trimethyl-7-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one
• IUPAC传统名: 3,4,8-trimethyl-7-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-one

登记号

• PubChem SID: 164258963
• PubChem CID: 7091341

理论计算性质

• Acid pKa: 12.200127
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 0.42009258
• LogD (pH = 7.4): 0.42008582
• Log P: 0.42009267
• 摩尔折射率: 89.3542 cm^3
• 极化性: 35.45285 Å^3
• 极化表面积: 125.68 Å^2
• 可自由旋转的化学键: 3
• 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