3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 48 0 1 0 0 0 0 0999 V2000
1.2451 0.0079 1.5096 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0958 1.3364 0.0753 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0642 0.9314 -1.3628 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1338 2.9250 -0.5416 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9938 -1.7311 -1.2303 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3894 -2.5234 2.0687 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7575 0.6227 -0.8723 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3375 1.6903 0.1362 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8072 -0.7548 -0.2082 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0716 1.2855 0.8933 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5178 -1.0409 0.5732 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5168 1.4758 -0.0511 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2790 1.4114 0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4542 0.3285 -1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6077 -2.3386 1.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8353 1.5321 0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5724 -1.0650 -0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4920 -2.1963 -1.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0976 1.6863 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5827 -3.5833 -0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0927 0.6228 -1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1574 1.8393 0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6758 -0.8108 0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9468 2.0152 1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6645 -1.1280 -0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4408 2.4059 -0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3379 0.5548 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2491 2.3210 1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2602 0.4580 -1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5259 0.3886 -1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7750 -3.1992 0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4118 -2.2853 2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7803 2.3895 1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9316 0.6468 1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5254 -1.1555 0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7793 -1.2187 0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6754 0.9497 -0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8638 3.5825 0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2104 -1.7160 -1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5476 -2.1178 -2.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2997 -2.0798 -2.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2832 0.7977 -0.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0238 2.5541 -0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9659 1.8288 0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4673 -3.3542 2.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7648 -3.7485 -0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5301 -3.7120 -0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5208 -4.3509 -1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 10 1 0 0 0 0
2 13 1 0 0 0 0
3 7 1 0 0 0 0
3 37 1 0 0 0 0
4 8 1 0 0 0 0
4 38 1 0 0 0 0
5 9 1 0 0 0 0
5 39 1 0 0 0 0
6 15 1 0 0 0 0
6 45 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
11 15 1 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 17 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 19 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 20 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-(2-ethylhexoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChI
InChI=1S/C14H28O6/c1-3-5-6-9(4-2)8-19-14-13(18)12(17)11(16)10(7-15)20-14/h9-18H,3-8H2,1-2H3/t9?,10-,11-,12+,13-,14+/m1/s1
4.3 InChIKey
FYYKJKKBDPRFJO-IZVWSYFDSA-N
4.4 Canonical SMILES
CCCCC(CC)COC1C(C(C(C(O1)CO)O)O)O
4.5 Isomeric SMILES
CCCCC(CC)CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)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)
