3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
42 42 0 1 0 0 0 0 0999 V2000
1.4421 -0.9480 0.2276 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7266 -0.0885 0.1820 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0655 2.8128 0.5242 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7307 0.5863 -0.2668 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3195 2.4557 -0.4821 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9088 -3.2324 -0.2042 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5759 1.6614 -0.1651 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4154 0.4591 0.2671 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0993 1.4555 0.1727 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7912 -0.8465 -0.2313 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6083 0.0847 -0.2928 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5461 -2.0669 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2551 -1.3451 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6829 -1.4626 0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5787 -0.3660 -0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0188 -0.4234 0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9215 0.6592 -0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3189 0.6047 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7020 1.8647 -1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5046 0.4510 1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9350 1.5801 1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7895 -0.8889 -1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5898 0.0335 -1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5315 -2.1133 1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5857 -2.0741 -0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6625 -2.1616 0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2413 -1.4333 -1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0866 -2.4481 0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6798 -1.3798 1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0070 2.9079 0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6623 0.5870 -1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4520 2.3619 -1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1638 0.6203 -0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5884 -0.4447 -1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0070 -0.3267 1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4431 -1.4098 0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9851 -3.2127 0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4883 1.6482 -0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9854 0.5343 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2886 0.7617 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9493 1.3845 -0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7912 -0.3635 0.0598 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 11 1 0 0 0 0
2 13 1 0 0 0 0
3 7 1 0 0 0 0
3 30 1 0 0 0 0
4 8 1 0 0 0 0
4 31 1 0 0 0 0
5 9 1 0 0 0 0
5 32 1 0 0 0 0
6 12 1 0 0 0 0
6 37 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3R,4S,5S,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChI
InChI=1S/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3/t8-,9-,10+,11-,12?/m1/s1
4.3 InChIKey
JVAZJLFFSJARQM-OZRWLHRGSA-N
4.4 Canonical SMILES
CCCCCCOC1C(C(C(C(O1)CO)O)O)O
4.5 Isomeric SMILES
CCCCCCOC1[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)
