7-{[(2S,3S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy}-3-(4-fluorophenyl)-4H-chromen-4-one

• ChemBase编号: 191318
• 分子式: C21H17FO8
• 平均质量: 416.3532832
• 单一同位素质量: 416.09074572
• SMILES: C1(=O)[C@H]([C@@H](O[C@@H]([C@H]1O)CO)Oc1cc2c(c(=O)c(co2)c2ccc(cc2)F)cc1)O
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)F)[C@@H](C(=O)[C@@H]1O)O
• InChI: InChI=1S/C21H17FO8/c22-11-3-1-10(2-4-11)14-9-28-15-7-12(5-6-13(15)17(14)24)29-21-20(27)19(26)18(25)16(8-23)30-21/h1-7,9,16,18,20-21,23,25,27H,8H2/t16-,18-,20-,21-/m1/s1
• InChIKey: FNJCFCHAQOXFCJ-KRZXBLKESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247228
• PubChem CID: 16397642

理论计算性质

• Acid pKa: 11.12219
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 1.523812
• LogD (pH = 7.4): 1.5237308
• Log P: 1.523813
• 摩尔折射率: 99.3152 cm^3
• 极化性: 38.74213 Å^3
• 极化表面积: 122.52 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: Rare Derivatives of Natural Compounds