3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
54 54 0 1 0 0 0 0 0999 V2000
-3.6256 0.7083 -0.8253 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9663 1.3655 0.7352 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0688 -2.3341 1.9312 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8434 -2.8874 -0.6074 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5391 0.3645 2.8327 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8578 0.3361 -3.4185 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3492 -1.3640 1.1667 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5452 -1.6809 -0.3172 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8860 0.0281 1.4940 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0286 -0.5380 -1.2017 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3487 1.0830 0.5257 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3556 -0.7614 -2.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4901 2.3467 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0140 2.6234 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8460 1.3650 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3273 1.6741 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1886 0.4219 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6792 0.6672 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5497 -0.5662 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0335 -0.2454 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9085 -1.4652 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3854 -1.1410 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2943 -1.4603 1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6094 -1.8605 -0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9817 -0.0008 1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9378 -0.4510 -1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8947 2.0150 0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8940 -1.6769 -3.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4366 -0.8156 -2.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0579 3.2751 -0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6091 2.0129 -1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1038 3.0087 1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3346 3.4009 -0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5194 0.5991 0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7106 0.9485 -1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6587 2.4484 -0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4661 2.0730 1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0549 0.0379 -1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8378 -0.3626 0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9604 -2.1020 2.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1962 -3.5786 -0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8920 1.2525 3.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8196 1.0077 1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0172 1.4837 -0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2507 -1.3717 0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3834 -0.9278 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3214 0.5761 -0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2046 0.0980 1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2757 1.1418 -3.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7283 -1.8215 -1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6427 -2.2823 0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6064 -0.8099 1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6905 -0.3498 -0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9926 -2.0274 -0.1540 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 40 1 0 0 0 0
4 8 1 0 0 0 0
4 41 1 0 0 0 0
5 9 1 0 0 0 0
5 42 1 0 0 0 0
6 12 1 0 0 0 0
6 49 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
16 37 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 19 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3R,4S,5S,6R)-2-decoxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChI
InChI=1S/C16H32O6/c1-2-3-4-5-6-7-8-9-10-21-16-15(20)14(19)13(18)12(11-17)22-16/h12-20H,2-11H2,1H3/t12-,13-,14+,15-,16?/m1/s1
4.3 InChIKey
JDRSMPFHFNXQRB-IWQYDBTJSA-N
4.4 Canonical SMILES
CCCCCCCCCCOC1C(C(C(C(O1)CO)O)O)O
4.5 Isomeric SMILES
CCCCCCCCCCOC1[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)
