3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
3.2272 -0.1245 0.0314 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5692 1.4366 -1.0170 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6278 0.7952 -0.5352 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3839 -0.6975 -1.7099 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9198 -0.6906 -0.5809 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1605 -2.0282 0.1448 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1084 0.2830 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1846 0.1286 -0.9075 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0912 -0.2078 1.0021 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1571 -2.5780 0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8036 -1.5646 1.6667 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7642 1.5957 -0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5802 1.5352 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8061 -3.0533 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2998 -0.2907 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0504 2.7917 0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4630 0.3724 0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3692 0.6038 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7802 1.3783 1.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5034 0.0794 -0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3703 0.2352 0.9097 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3594 -0.8706 -1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8381 -1.8750 0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5543 -0.1176 -1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2733 0.4813 1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0396 -3.5050 1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8482 -2.8373 -0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7260 -1.9917 2.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1287 -1.4085 2.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4392 1.9852 -1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5064 2.2746 -0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1674 -3.2600 -1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7731 -2.6978 -1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9793 -3.9989 -0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1938 -0.9849 -0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8075 3.2534 1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8430 2.6274 1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2126 3.5028 -0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6677 1.0673 1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9803 2.3566 0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9842 1.5211 2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6175 -0.8263 0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9674 0.4638 1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2839 0.8181 0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3264 0.6153 -1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 18 1 0 0 0 0
2 18 2 0 0 0 0
3 20 1 0 0 0 0
3 45 1 0 0 0 0
4 20 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 22 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 13 2 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 16 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
15 17 2 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(E)-3-(1-acetyloxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acid
4.2 InChI
InChI=1S/C17H24O4/c1-9-5-6-13(7-11(3)17(19)20)15-10(2)8-14(16(9)15)21-12(4)18/h7,9,13-14,16H,5-6,8H2,1-4H3,(H,19,20)/b11-7+
4.3 InChIKey
VBBXZFLAYWAXSK-YRNVUSSQSA-N
4.4 Canonical SMILES
CC1CCC(C2=C(CC(C12)OC(=O)C)C)C=C(C)C(=O)O
4.5 Isomeric SMILES
CC1CCC(C2=C(CC(C12)OC(=O)C)C)/C=C(\C)/C(=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)
