N-[(2S,3R,4R,5S,6R)-2-(4-formyl-2-methoxyphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

• ChemBase编号: 194014
• 分子式: C16H21NO8
• 平均质量: 355.33984
• 单一同位素质量: 355.12671664
• SMILES: [C@@H]1([C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)Oc1c(cc(C=O)cc1)OC)NC(=O)C
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C=O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
• InChI: InChI=1S/C16H21NO8/c1-8(20)17-13-15(22)14(21)12(7-19)25-16(13)24-10-4-3-9(6-18)5-11(10)23-2/h3-6,12-16,19,21-22H,7H2,1-2H3,(H,17,20)/t12-,13-,14-,15-,16-/m1/s1
• InChIKey: DHSJSCKOXMSVNH-OXGONZEZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,3R,4R,5S,6R)-2-(4-formyl-2-methoxyphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• IUPAC传统名: N-[(2S,3R,4R,5S,6R)-2-(4-formyl-2-methoxyphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

登记号

• PubChem SID: 164249924
• PubChem CID: 5293132

理论计算性质

• Acid pKa: 11.914717
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -1.3315921
• LogD (pH = 7.4): -1.3316036
• Log P: -1.3315917
• 摩尔折射率: 84.3318 cm^3
• 极化性: 33.384644 Å^3
• 极化表面积: 134.55 Å^2
• 可自由旋转的化学键: 6
• 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