3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
-1.3721 4.5481 -0.1954 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5443 -1.7331 -0.5480 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7187 -2.8724 -0.2916 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0499 1.2562 0.0926 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2826 -0.3865 0.1613 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9003 -0.7311 0.3609 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3906 3.5308 -0.4323 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4350 -0.8455 -0.7378 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8593 -1.7485 -0.5211 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1727 0.2550 1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6340 3.6330 -1.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2719 2.5180 0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4901 -0.5751 0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5316 -3.1112 -1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1119 -1.4160 -0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1900 -1.2194 0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0045 -0.8879 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2225 -0.2144 1.5015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5553 3.8186 -0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4102 -0.2350 -1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1865 -0.9816 -1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7013 0.6707 1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4201 2.9032 -1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5404 4.0081 -2.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2087 2.4704 1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5244 2.8322 1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2020 0.2167 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2489 -0.7263 1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6496 -3.2825 -2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7381 -3.6794 -0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2304 -2.2038 0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6430 -1.8557 -1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0945 -2.0036 1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7951 -0.4059 1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5259 -1.3066 -0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1219 -1.6795 1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8164 0.5992 1.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1380 -1.0013 2.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 8 1 0 0 0 0
2 13 1 0 0 0 0
3 9 1 0 0 0 0
3 14 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 15 1 0 0 0 0
5 17 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 19 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 20 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 21 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 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 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 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[1,3-bis(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane
4.2 InChI
InChI=1S/C12H20O6/c1(13-3-10-5-16-10)9(15-7-12-8-18-12)2-14-4-11-6-17-11/h9-12H,1-8H2
4.3 InChIKey
SYEWHONLFGZGLK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(O1)COCC(COCC2CO2)OCC3CO3
4.5 Isomeric SMILES
-
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)
