579-04-4 (核糖己糖，2,6-二脱氧-3-O-甲基-,ribo-Hexose,2,6-dideoxy-3-O-methyl-)

快速询单

结构式：

核糖己糖，2,6-二脱氧-3-O-甲基-MOL文件

CAS号：

579-04-4

中文名称：

核糖己糖，2,6-二脱氧-3-O-甲基-

英文名称：

ribo-Hexose,2,6-dideoxy-3-O-methyl-

分子式：

C₇H₁₄O₄

分子量：

162.183662891388

核糖己糖，2,6-二脱氧-3-O-甲基-(579-04-4)名称与标识符

名称

英文别名：

ribo-Hexose,2,6-dideoxy-3-O-methyl-;2,6-Dideoxy-3-O-methyl-ribo-hexose;(2R,4S,5R,6R)-4-methoxy-6-methyl-oxane-2,5-diol;(2R,4S,5R,6R)-4-methoxy-6-methyloxane-2,5-diol;UNII-T65F4U7ZF2;3-methyldigitoxose;UNII-K3K57WUC8T;D-Ribo-Hexose, 2,6-dideoxy-3-O-methyl-;(3S,4R,5R)-4,5-dihydroxy-3-methoxyhexanal;13089-76-4;CYMAROSE, (+/-)-;Cymarose;CYMAROSE [MI];CHEBI:10366;2,6-dideoxy-3-O-methyl-D-ribo-hexose;Cymarose, D-;ribo-Hexose, 2,6-dideoxy-3-O-methyl-;CYMAROSE, DL-;DTXSID90156782;Q27108628;SCHEMBL182616;T65F4U7ZF2;K3K57WUC8T;579-04-4;D-Cymarose;

标识符

InChIKey：

GOYBREOSJSERKM-DSYKOEDSSA-N

Inchi：

1S/C7H14O4/c1-5(9)7(10)6(11-2)3-4-8/h4-7,9-10H,3H2,1-2H3/t5-,6+,7-/m1/s1

SMILES：

O(C)[C@@H](CC=O)[C@@H]([C@@H](C)O)O

核糖己糖，2,6-二脱氧-3-O-甲基-(579-04-4)物化性质

实验特性

PSA : 66.76
折射率 : 1.4260 (estimate)
沸点 : 208.87°C (rough estimate)
熔点 : 93-94°
比旋光度 : D20 +54.7° (c = 3.2 in water after 24 hrs)
密度 : 1.0585 (rough estimate)

计算特性

精确分子量 : 162.08922
氢键供体数量 : 2
氢键受体数量 : 4
可旋转化学键数量 : 5
同位素质量 : 162.08920892g/mol
重原子数量 : 11
复杂度 : 115
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 : 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） : -1.3
拓扑分子极性表面积 : 66.8Å²

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