3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-7.7941 -0.7541 1.1465 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7941 0.7541 1.1466 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8573 0.4376 -0.2881 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8574 -0.4376 -0.2882 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9962 0.3662 0.7569 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9962 -0.3663 0.7569 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7605 -0.4340 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7605 0.4341 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5306 0.1678 0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5306 -0.1678 0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4991 0.3148 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4991 -0.3148 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7206 0.0648 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7206 -0.0649 -0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9090 -0.9097 -0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9089 0.9097 -0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6999 1.4144 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6999 -1.4144 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5197 -1.0348 -0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5197 1.0348 -0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3106 1.2895 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3107 -1.2895 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7485 -2.0980 -0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7484 2.0981 -0.9375 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3134 2.7332 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3134 -2.7332 0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3399 1.3632 0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3400 -1.3633 0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2233 -1.1089 -0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6502 0.0049 -0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2233 1.1090 -0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6503 -0.0048 -0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1708 0.8437 1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3163 -0.8591 1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1708 -0.8439 1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3164 0.8590 1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0899 -1.9941 -0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0899 1.9941 -0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7171 2.1552 0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7171 -2.1553 0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1760 -2.8482 -1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5958 -1.8179 -1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1244 -2.5680 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1245 2.5679 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1759 2.8483 -1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5957 1.8180 -1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1754 2.9467 -0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6328 2.7454 1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6032 3.5541 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6032 -3.5541 0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1755 -2.9466 -0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6326 -2.7454 1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 28 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
13 19 2 0 0 0 0
13 21 1 0 0 0 0
14 20 2 0 0 0 0
14 22 1 0 0 0 0
15 19 1 0 0 0 0
15 23 1 0 0 0 0
16 20 1 0 0 0 0
16 24 1 0 0 0 0
17 21 2 0 0 0 0
17 25 1 0 0 0 0
18 22 2 0 0 0 0
18 26 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[[4-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-2,6-dimethylphenoxy]methyl]oxirane
4.2 InChI
InChI=1S/C22H26O4/c1-13-5-17(6-14(2)21(13)25-11-19-9-23-19)18-7-15(3)22(16(4)8-18)26-12-20-10-24-20/h5-8,19-20H,9-12H2,1-4H3
4.3 InChIKey
HRSLYNJTMYIRHM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1OCC2CO2)C)C3=CC(=C(C(=C3)C)OCC4CO4)C
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)
