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

• ChemBase编号: 119203
• 分子式: C15H18O10
• 平均质量: 358.29742
• 单一同位素质量: 358.08999678
• SMILES: [C@@H]1([C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)Oc1c(cc2oc(=O)ccc2c1)O.O
• Canonical SMILES: OC[C@@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@H]([C@@H]([C@H]1O)O)O.O
• InChI: InChI=1S/C15H16O9.H2O/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17;/h1-4,10,12-17,19-21H,5H2;1H2/t10-,12-,13+,14-,15+;/m0./s1
• InChIKey: CQYPGSKIFJFVDQ-GRASFCLQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162107416
• PubChem CID: 24747692

理论计算性质

• Acid pKa: 8.116544
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -1.0928804
• LogD (pH = 7.4): -1.1675371
• Log P: -1.0918391
• 摩尔折射率: 77.6548 cm^3
• 极化性: 30.738152 Å^3
• 极化表面积: 145.91 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

• 成盐信息: H2O