3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
20 19 0 1 0 0 0 0 0999 V2000
-2.3522 -0.4966 1.0610 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4536 -1.9676 -0.4457 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5270 1.6975 -0.6312 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7707 -0.6962 -1.1273 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1118 1.1796 0.2206 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1629 0.1120 0.5506 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0484 -0.9344 0.4405 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5093 0.7171 -0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2656 -0.3408 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9052 0.7294 0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8913 0.9034 1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1269 -1.3996 1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6446 1.2048 -1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9058 -0.0399 -1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2364 1.5884 0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1136 0.3262 1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0348 0.1943 1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2182 -2.6696 -0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7271 2.0626 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7361 0.4340 0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 17 1 0 0 0 0
2 7 1 0 0 0 0
2 18 1 0 0 0 0
3 8 1 0 0 0 0
3 19 1 0 0 0 0
4 9 2 0 0 0 0
5 10 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 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 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,4R)-1,3,4,5-tetrahydroxypentan-2-one
4.2 InChI
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5-/m1/s1
4.3 InChIKey
ZAQJHHRNXZUBTE-NQXXGFSBSA-N
4.4 Canonical SMILES
C(C(C(C(=O)CO)O)O)O
4.5 Isomeric SMILES
C([C@H]([C@H](C(=O)CO)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)