3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
20 20 0 1 0 0 0 0 0999 V2000
0.2210 -1.1668 0.5972 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2573 1.4576 0.1007 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7139 2.3575 0.0977 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6610 -0.8212 -0.7136 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0443 0.6692 -0.6707 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2083 -2.1034 -0.1026 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3149 0.1702 0.6697 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5740 0.2366 -0.1798 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7968 0.9978 0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5173 -0.9196 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8480 0.2587 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4923 -1.1365 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5232 0.4059 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3358 0.2303 -1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0512 -1.8916 -0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8655 -0.8749 1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0649 1.4711 -0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1616 2.6124 0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2458 -1.5648 -0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5884 -0.1261 -0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 8 1 0 0 0 0
2 17 1 0 0 0 0
3 9 1 0 0 0 0
3 18 1 0 0 0 0
4 10 1 0 0 0 0
4 19 1 0 0 0 0
5 11 1 0 0 0 0
5 20 1 0 0 0 0
6 12 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 11 2 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R)-2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one
4.2 InChI
InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2?,5-/m1/s1
4.3 InChIKey
CIWBSHSKHKDKBQ-DOAHDZERSA-N
4.4 Canonical SMILES
C(C(C1C(=C(C(=O)O1)O)O)O)O
4.5 Isomeric SMILES
C(C([C@@H]1C(=C(C(=O)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)