3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
21 22 0 1 0 0 0 0 0999 V2000
-0.8486 -0.9558 1.1386 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6227 -1.5842 -0.5409 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8344 1.6619 0.6392 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9309 0.9936 -1.5775 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4699 0.4399 0.5910 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4420 -0.5769 -0.1122 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1410 0.9172 -0.3629 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3606 1.2528 -0.2932 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0637 0.4080 0.7851 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5389 -1.0327 0.7833 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7206 -1.5238 -1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5208 -0.7561 -0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5525 1.2123 -1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5139 2.3184 -0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8542 0.8531 1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0847 -1.6723 1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1347 -2.5355 -0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7233 -1.2068 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5044 1.3742 1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8572 1.2873 -1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6734 -0.0977 -0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 7 1 0 0 0 0
3 19 1 0 0 0 0
4 8 1 0 0 0 0
4 20 1 0 0 0 0
5 9 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1R,2S,3S,4S,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
4.2 InChI
InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5+,6-/m1/s1
4.3 InChIKey
TWNIBLMWSKIRAT-RWOPYEJCSA-N
4.4 Canonical SMILES
C1C2C(C(C(C(O1)O2)O)O)O
4.5 Isomeric SMILES
C1[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O1)O2)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)