3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
22 22 0 1 0 0 0 0 0999 V2000
0.1190 -1.0970 0.3956 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8095 2.3819 0.5342 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0153 0.5037 -0.7320 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5886 0.1186 -1.4583 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9747 -0.2845 -0.1016 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1296 -2.1240 -0.0185 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3219 0.2570 0.5739 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7555 1.1045 -0.0743 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9989 0.2939 0.2170 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6854 0.4386 -0.0704 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4710 -1.1146 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7282 -0.4779 0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3995 0.4516 1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6234 1.2410 -1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3974 0.5012 1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0152 1.4812 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4671 -1.5357 0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8637 -0.2551 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9639 2.2638 1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7755 -0.0455 -0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2787 -0.8005 -1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8381 -0.4783 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 8 1 0 0 0 0
2 19 1 0 0 0 0
3 9 1 0 0 0 0
3 20 1 0 0 0 0
4 10 1 0 0 0 0
4 21 1 0 0 0 0
5 12 1 0 0 0 0
5 22 1 0 0 0 0
6 11 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3S,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one
4.2 InChI
InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5+/m0/s1
4.3 InChIKey
SXZYCXMUPBBULW-NEEWWZBLSA-N
4.4 Canonical SMILES
C(C(C1C(C(C(=O)O1)O)O)O)O
4.5 Isomeric SMILES
C([C@@H]([C@@H]1[C@H]([C@@H](C(=O)O1)O)O)O)O
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)