(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol

• ChemBase编号: 129683
• 分子式: C17H24O9
• 平均质量: 372.36706
• 单一同位素质量: 372.14203235
• SMILES: O(c1c(OC)cc(/C=C/CO)cc1OC)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO
• Canonical SMILES: OC/C=C/c1cc(OC)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/t12-,13-,14+,15-,17+/m1/s1
• InChIKey: QJVXKWHHAMZTBY-GAGVYUBLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol; (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenoxy}oxane-3,4,5-triol
• IUPAC传统名: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol; syringin
• 别名: Eleutheroside B; Ilexanthin A; Ligustrin; Lilacin; Magnolenin; Methoxyconiferine; Sinapyl alcohol 4-O-glucoside; Siringin; Syringoside; Syringin; Syringin; (E)-4-[-3-Hydroxy-1-propenyl]-2,6-dimethoxyphenyl-β-D-glucopyranoside; Syringin; Eleutheroside B

登记号

• CAS号: 118-34-3
• MDL号: MFCD00016778
• Beilstein号: 97166
• PubChem SID: 162223972
• PubChem CID: 5316860
• Chemspider ID: 4475831
• 维基百科标题: Syringin

理论计算性质

• Acid pKa: 12.199723
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -1.0711644
• LogD (pH = 7.4): -1.071171
• Log P: -1.0711643
• 摩尔折射率: 90.2442 cm^3
• 极化性: 35.68462 Å^3
• 极化表面积: 138.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Slightly soluble in water
• 外观: Powder; White crystalline solid
• 熔点: 192°C

安全信息

• 德国WGK号: 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98.0% (HPLC)
• 级别: analytical standard
• 有效期: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C17H24O9