3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
24 24 0 1 0 0 0 0 0999 V2000
0.8627 0.8621 -0.6327 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2925 -1.9663 -0.8431 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1731 -1.7723 0.4150 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7847 0.9572 -0.2571 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5222 2.1941 0.7489 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4819 0.5566 0.0936 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1933 -1.2536 0.3924 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2300 -0.7139 0.5587 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2020 -0.0975 0.3804 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5137 0.3601 -0.4915 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4326 1.4435 -0.4613 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6239 -0.5701 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4210 -1.9703 1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3604 -0.3038 1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1965 0.4199 1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5569 -0.1048 -1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6018 2.1429 -1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7109 -1.0472 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9691 -1.2718 0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2818 -1.3222 -1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0611 -1.3844 0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9241 1.6305 -0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1522 3.0746 0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1588 1.1706 -0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 7 1 0 0 0 0
2 20 1 0 0 0 0
3 8 1 0 0 0 0
3 21 1 0 0 0 0
4 10 1 0 0 0 0
4 22 1 0 0 0 0
5 11 1 0 0 0 0
5 23 1 0 0 0 0
6 12 1 0 0 0 0
6 24 1 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 12 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
4.2 InChI
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1
4.3 InChIKey
WQZGKKKJIJFFOK-PHYPRBDBSA-N
4.4 Canonical SMILES
C(C1C(C(C(C(O1)O)O)O)O)O
4.5 Isomeric SMILES
C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)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)