3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
18 18 0 1 0 0 0 0 0999 V2000
0.3633 1.1637 0.1691 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0440 -2.3629 0.4126 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4869 -0.7296 -0.5483 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1587 0.7368 -0.0062 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7761 1.9835 0.0288 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1109 -1.0968 -0.2021 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9555 -0.1379 0.2905 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3772 -0.4060 0.2529 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2306 -0.1970 -0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0011 1.0462 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0968 -1.2281 -1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2006 -0.2882 1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6145 -0.6339 1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0485 0.0694 -1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6825 -1.1924 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0108 -2.2437 1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2557 -0.2526 -0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7428 1.6152 -0.0409 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,4S,5R)-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+/m1/s1
4.3 InChIKey
CUOKHACJLGPRHD-JJYYJPOSSA-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)