3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
18 18 0 1 0 0 0 0 0999 V2000
0.5016 -0.8453 0.7014 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8881 1.7934 1.0208 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4423 0.4284 -0.7588 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1697 -0.4028 -0.1627 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4036 -2.0565 0.2732 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2236 1.2271 -0.1088 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0049 0.4636 0.3580 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0710 0.1363 -0.7318 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0756 0.3106 -0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7232 -1.0548 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0059 2.0435 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4344 0.8889 1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7311 -0.0780 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4312 1.2891 -1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7100 -0.2576 -1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2885 2.4531 1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8943 -0.3186 -1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8413 -0.4814 -0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 6 1 0 0 0 0
2 16 1 0 0 0 0
3 8 1 0 0 0 0
3 17 1 0 0 0 0
4 9 1 0 0 0 0
4 18 1 0 0 0 0
5 10 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-one
4.2 InChI
InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3-,4-/m0/s1
4.3 InChIKey
CUOKHACJLGPRHD-HZLVTQRSSA-N
4.4 Canonical SMILES
C(C1C(C(C(=O)O1)O)O)O
4.5 Isomeric SMILES
C([C@H]1[C@@H]([C@@H](C(=O)O1)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)