3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
42 42 0 0 0 0 0 0 0999 V2000
2.7045 -0.8527 0.2205 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0903 1.9155 -0.2202 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6137 -2.7674 -0.2202 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6137 2.7676 0.2205 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0904 -1.9151 0.2208 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7045 0.8524 -0.2214 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9270 -2.1623 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8994 -3.1042 0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7386 3.1964 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4093 3.6158 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6383 -0.0925 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3364 -1.4539 -0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8989 3.1038 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9269 2.1621 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7387 -3.1965 -0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3363 1.4535 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4091 -3.6154 0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6378 0.0927 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9365 -2.4921 -0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8232 -2.1353 -1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8827 -2.9998 1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1393 -4.1384 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1899 4.6547 -0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4383 3.5139 -1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8812 2.9986 -1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1393 4.1381 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2622 -1.3785 -1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1263 -2.1633 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9362 2.4920 0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8237 2.1355 1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6542 0.2163 0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5388 -0.1294 1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4376 -3.5126 1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1897 -4.6544 0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6566 -3.1293 -1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5141 -3.9219 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5143 3.9219 0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6560 3.1281 1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6539 -0.2162 -0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5372 0.1303 -1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2620 1.3771 1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1262 2.1630 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 18 1 0 0 0 0
2 9 1 0 0 0 0
2 16 1 0 0 0 0
3 8 1 0 0 0 0
3 17 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1,4,7,10,13,16-hexaoxacyclooctadecane
4.2 InChI
InChI=1S/C12H24O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1/h1-12H2
4.3 InChIKey
XEZNGIUYQVAUSS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCOCCOCCOCCOCCO1
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)
