109984-82-9 ((a-D-Glucofuranose,1,2:5,6-bis-O-(1-methylethylidene)-, butanoate (9CI))

CAS号:
109984-82-9
英文名称:
a-D-Glucofuranose,1,2:5,6-bis-O-(1-methylethylidene)-, butanoate (9CI)
分子式:
C16H26O7
分子量:
330.373445987701

a-D-Glucofuranose,1,2:5,6-bis-O-(1-methylethylidene)-, butanoate (9CI)(109984-82-9)名称与标识符

名称

英文别名:
[(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] butanoate;a-D-Glucofuranose,1,2:5,6-bis-O-(1-methylethylidene)-, butanoate (9CI);O-Butanoyl-3 di-O-isopropylidene-1,2:5,6 alpha-D-glucofurannose [Frenc h];(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-6-yl butanoate (non-preferred name);1,2:5,6-Bis-O-(1-methylethylidene)-alpha-D-glucofuranose butanoate;alpha-D-Glucofuranose, 1,2:5,6-bis-O-(1-methylethylidene)-, butanoate;O-Butanoyl-3 di-O-isopropylidene-1,2:5,6 alpha-D-glucofurannose;109984-82-9;O-Butanoyl-3 di-O-isopropylidene-1,2:5,6 alpha-D-glucofurannose [French];

标识符

InChIKey:
NJJNAEMZQBLYRV-KSDCKGNFSA-N
Inchi:
1S/C16H26O7/c1-6-7-10(17)19-12-11(9-8-18-15(2,3)21-9)20-14-13(12)22-16(4,5)23-14/h9,11-14H,6-8H2,1-5H3/t9-,11-,12+,13?,14?/m1/s1
SMILES:
O1C2C([C@H]([C@H]1[C@H]1COC(C)(C)O1)OC(CCC)=O)OC(C)(C)O2

a-D-Glucofuranose,1,2:5,6-bis-O-(1-methylethylidene)-, butanoate (9CI)(109984-82-9)物化性质

计算特性

  • 精确分子量 : 330.16785316g/mol
  • 氢键供体数量 : 0
  • 氢键受体数量 : 7
  • 可旋转化学键数量 : 5
  • 同位素质量 : 330.16785316g/mol
  • 重原子数量 : 23
  • 复杂度 : 461
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 3
  • 不确定原子立构中心数量 : 2
  • 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 : 72.4Ų