3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
20 20 0 1 0 0 0 0 0999 V2000
0.7128 -1.5914 -0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6955 1.7694 -0.0913 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1544 2.0459 0.1891 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8124 -0.8315 -1.0843 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5955 -0.3126 -0.5221 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8534 0.7648 0.4675 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5194 0.8282 -0.2000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4901 -0.6126 0.2901 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3863 -0.3566 0.2344 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5171 -1.7035 0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7569 0.9878 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4118 0.8578 -1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4258 -0.6824 0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6579 -0.2741 1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3121 -1.6601 1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9297 -2.6913 0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2471 2.6243 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0369 2.0561 -0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3982 -0.1069 -1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2728 -0.7802 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 6 1 0 0 0 0
2 17 1 0 0 0 0
3 7 1 0 0 0 0
3 18 1 0 0 0 0
4 8 1 0 0 0 0
4 19 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 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
10 15 1 0 0 0 0
10 16 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3R,4S,5S)-oxane-2,3,4,5-tetrol
4.2 InChI
InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m0/s1
4.3 InChIKey
SRBFZHDQGSBBOR-HWQSCIPKSA-N
4.4 Canonical SMILES
C1C(C(C(C(O1)O)O)O)O
4.5 Isomeric SMILES
C1[C@@H]([C@@H]([C@H](C(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)