3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
49 49 0 1 0 0 0 0 0999 V2000
0.5744 1.5617 -1.1676 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4321 -0.7652 1.3403 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0046 -1.1575 -2.2521 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2882 -0.4803 1.3588 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5901 1.9500 -0.0652 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9846 1.0272 -0.5443 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0846 -2.2343 0.6711 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6023 -3.3185 -1.6955 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8215 -2.6339 0.7146 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5357 3.9964 -0.2582 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9031 2.3784 1.0890 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2838 -1.0047 0.1299 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5825 -0.6041 -1.0661 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5880 -0.2056 0.1486 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7031 0.9191 -1.2472 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3237 1.2937 0.0161 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7042 1.5815 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6059 -1.4502 1.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1236 -2.5172 -2.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5991 -1.7915 1.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5465 3.3092 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2438 -1.1020 2.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3053 -2.9040 -3.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0062 1.5170 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6324 -2.0659 3.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9394 3.8579 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2945 0.8429 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5177 -2.0719 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6022 -0.9885 -1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2218 -0.5129 -0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0528 1.0981 -2.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8082 1.6779 0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4285 1.4583 0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7258 2.6602 -0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1957 -1.6325 2.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5912 -1.4077 3.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4401 -0.0278 2.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3973 -3.9938 -3.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1654 -2.5515 -4.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2172 -2.4837 -2.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6488 -1.8712 3.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3945 -1.4440 3.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8854 -3.1167 3.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8958 4.9453 -0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4782 3.6214 0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4574 3.4413 -1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1008 1.2408 0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5330 1.0403 -1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2123 -0.2319 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
3 13 1 0 0 0 0
3 19 1 0 0 0 0
4 14 1 0 0 0 0
4 20 1 0 0 0 0
5 16 1 0 0 0 0
5 21 1 0 0 0 0
6 17 1 0 0 0 0
6 24 1 0 0 0 0
7 18 2 0 0 0 0
8 19 2 0 0 0 0
9 20 2 0 0 0 0
10 21 2 0 0 0 0
11 24 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
20 25 1 0 0 0 0
21 26 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 27 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(2R,3R,4S,5S,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
4.2 InChI
InChI=1S/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3/t12-,13-,14+,15+,16+/m1/s1
4.3 InChIKey
LPTITAGPBXDDGR-OWYFMNJBSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
4.5 Isomeric SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
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)
