3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
16 16 0 1 0 0 0 0 0999 V2000
0.6434 0.6228 -1.2096 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1580 -2.1180 -0.0308 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3843 1.1197 1.0278 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7934 0.7600 0.8373 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0380 -0.8261 0.5568 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2155 0.0262 0.1334 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1483 -0.1135 -0.0827 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7893 0.5290 -1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0663 -0.9336 1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1606 -0.5234 0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9019 -0.8151 -0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0538 -0.1867 -2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2021 1.5095 -1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9475 -2.5384 0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1070 1.6707 0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1164 1.1308 1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 5 1 0 0 0 0
2 14 1 0 0 0 0
3 6 1 0 0 0 0
3 15 1 0 0 0 0
4 7 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
oxolane-2,3,4-triol
4.2 InChI
InChI=1S/C4H8O4/c5-2-1-8-4(7)3(2)6/h2-7H,1H2
4.3 InChIKey
FMAORJIQYMIRHF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(C(C(O1)O)O)O
4.5 Isomeric SMILES
-
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)