554-37-0 (D-吡喃葡萄糖,1-(3,4,5-三羟基苯甲酸酯),D-Glucopyranose,1-(3,4,5-trihydroxybenzoate))

CAS号:
554-37-0
中文名称:
D-吡喃葡萄糖,1-(3,4,5-三羟基苯甲酸酯)
英文名称:
D-Glucopyranose,1-(3,4,5-trihydroxybenzoate)
分子式:
C13H16O10
分子量:
332.260145187378

D-吡喃葡萄糖,1-(3,4,5-三羟基苯甲酸酯)(554-37-0)名称与标识符

名称

中文别名:
[(2S,3R,4S,5R,6R)-3,4,5-三羟基-6-(羟基甲基)四氢吡喃-2-基] 3,4,5-三羟基苯甲酸酯;
英文别名:
D-Glucopyranose,1-(3,4,5-trihydroxybenzoate);[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trihydroxybenzoate;1-mono-galloylglucose;[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trihydroxybenzoate;Glucopyranose, 1-gallate, .beta.-D-;.beta.-D-Glucopyranose, 1-(3,4,5-trihydroxybenzoate);1-O-(3,4,5-Trihydroxybenzoyl)hexopyranose;GALLIC GLUCOSIDE;D-Glucose 1-(3,4,5-trihydroxybenzoate);1-Galloyl-.beta.-glucose;AMY41547;beta-D-Glucopyranose, 1-(3,4,5-trihydroxybenzoate);CHEMBL480283;1-Galloylglucose;1-Galloyl-beta-glucose;.beta.-D-Glucose, 1-gallate;GALLOTANNIN 1;1-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose;?-D-glucopyranosyl ester;[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 3,4,5-trihydroxybenzoate;1-O-Galloyl-beta-D-glucose;gaillic acid ;AKOS027439204;.BETA.-GLUCOGALLIN, (-)-;1(.BETA.)-O-GALLOYLGLUCOSE;HY-133708;13405-60-2;galloyl glucose;1-O-Galloyl-beta-D-glucose, analytical standard;UNII-4X7JGS9BFY;GALLYL GLUCOSIDE, .BETA.-;.beta.-Glucogallin;DTXSID00928396;CS-0129906;CHEBI:15834;1-O-Galloyl-.beta.-D-glucose;(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl 3,4,5-trihydroxybenzoate;BDBM50260536;SCHEMBL1263104;beta-Glucogallin;4X7JGS9BFY;C01158;.beta.-D-Glucogallin;.BETA.-GLUCOGALLIN [MI];A-Glucogalin;.BETA.-D-GLUCOSE 1-(3,4,5-TRIHYDROXYBENZOATE);554-37-0;1-galloyl-beta-D-glucose;b-glucogallin;

标识符

InChIKey:
GDVRUDXLQBVIKP-HQHREHCSSA-N
Inchi:
1S/C13H16O10/c14-3-7-9(18)10(19)11(20)13(22-7)23-12(21)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-20H,3H2/t7-,9-,10+,11-,13+/m1/s1
SMILES:
O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O)OC(C1C=C(C(=C(C=1)O)O)O)=O

D-吡喃葡萄糖,1-(3,4,5-三羟基苯甲酸酯)(554-37-0)物化性质

实验特性

  • 沸点 : 736.4°C at 760 mmHg
  • 闪点 : 278.9°C
  • 密度 : 1.85

计算特性

  • 精确分子量 : 332.074
  • 氢键供体数量 : 7
  • 氢键受体数量 : 10
  • 可旋转化学键数量 : 4
  • 同位素质量 : 332.074
  • 重原子数量 : 23
  • 复杂度 : 406
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 5
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : -1.4
  • 拓扑分子极性表面积 : 177A^2

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