3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
34 35 0 1 0 0 0 0 0999 V2000
1.5628 -0.4888 0.3417 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9851 1.2688 -0.1328 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8771 -0.2873 0.8108 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4445 -0.5597 -0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2832 0.9300 -1.0151 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4899 0.4157 0.5424 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8158 0.8380 1.3353 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2141 1.2145 -0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0806 1.6801 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8088 -1.4791 1.7479 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6125 -1.5338 -1.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8948 -1.0749 -0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7654 0.0730 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7999 -0.9965 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5941 1.1862 -2.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7555 1.0776 1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3542 1.4351 2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7533 0.4388 1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8191 0.8948 -1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3940 2.2853 -0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1505 1.7057 -0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7477 2.7157 0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8020 -1.9057 1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1722 -2.2734 1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3991 -1.1835 2.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0355 -1.5984 -2.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4340 -1.2611 -1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6305 -2.5421 -1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9535 -2.1145 -0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6048 -0.5069 -0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2621 -1.0422 -1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4965 -1.6732 -0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9318 -1.5442 0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7540 -0.5368 -0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
4.2 InChI
InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10-,12+/m0/s1
4.3 InChIKey
KGEKLUUHTZCSIP-JBLDHEPKSA-N
4.4 Canonical SMILES
CC(=O)OC1CC2CCC1(C2(C)C)C
4.5 Isomeric SMILES
CC(=O)O[C@H]1C[C@@H]2CC[C@]1(C2(C)C)C
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)
