3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
3.0053 -1.2839 1.5952 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2495 -0.6162 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3369 -0.5336 0.7921 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2771 1.1076 0.4047 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5001 2.0719 0.2479 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1977 -1.7789 -0.1103 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4000 -2.4764 -0.3380 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9432 0.6046 1.2980 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8610 3.8444 -0.5420 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5446 -0.0844 0.1981 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6390 0.0701 1.2429 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1809 -1.1843 -0.6187 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8607 0.7389 0.5980 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3404 -0.0684 -0.6292 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6822 -2.1301 0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8002 -0.1770 0.0067 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8717 -1.2491 0.2179 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1767 -0.8531 -0.4721 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5929 0.5669 -0.0870 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4291 1.5331 -0.3340 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2126 0.7311 -1.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7527 2.9557 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2498 -1.7887 -1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3891 0.8500 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2951 0.5979 2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4944 -1.6890 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6892 0.7996 1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9403 -0.9163 -0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8971 -2.8190 0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5670 -2.7048 0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5215 -0.1489 -1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0388 -1.4300 1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0135 -0.9062 -1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4751 0.8810 -0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1670 1.5377 -1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6401 1.5291 -2.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5835 0.0848 -2.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0705 1.1720 -1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2326 2.5279 1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6343 3.0833 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7688 3.2371 -0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2374 -2.3365 -1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3678 1.4609 1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9675 -2.5581 -0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8747 -2.0451 -2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7774 -0.8319 -1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0882 4.7436 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 10 1 0 0 0 0
3 16 1 0 0 0 0
4 16 1 0 0 0 0
4 20 1 0 0 0 0
5 13 1 0 0 0 0
5 39 1 0 0 0 0
6 18 1 0 0 0 0
6 23 1 0 0 0 0
7 17 1 0 0 0 0
7 42 1 0 0 0 0
8 19 1 0 0 0 0
8 43 1 0 0 0 0
9 22 1 0 0 0 0
9 47 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 15 1 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
14 21 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 17 1 0 0 0 0
16 31 1 0 0 0 0
17 18 1 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
18 33 1 0 0 0 0
19 20 1 0 0 0 0
19 34 1 0 0 0 0
20 22 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[(4R,5S)-4-hydroxy-3-methyl-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-4-methoxyoxane-3,5-diol
4.2 InChI
InChI=1S/C14H24O9/c1-5-8(16)13-11(7(21-5)4-20-13)23-14-10(18)12(19-2)9(17)6(3-15)22-14/h5-18H,3-4H2,1-2H3/t5?,6-,7?,8-,9+,10-,11?,12+,13+,14?/m1/s1
4.3 InChIKey
GYYDPBCUIJTIBM-DYOGSRDZSA-N
4.4 Canonical SMILES
CC1C(C2C(C(O1)CO2)OC3C(C(C(C(O3)CO)O)OC)O)O
4.5 Isomeric SMILES
CC1[C@H]([C@H]2C(C(O1)CO2)OC3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)OC)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)
