3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
4.1881 1.5475 0.2197 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7812 0.0148 -0.1483 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1247 -0.4436 -1.6339 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7518 -0.8661 -0.6842 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0016 -2.0960 -0.1241 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0444 0.4580 -0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2782 -1.8351 1.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1826 0.2376 0.5836 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4376 0.5341 -0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1240 -1.2344 1.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1332 -0.6029 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8462 1.4842 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1827 0.8936 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9234 -3.3171 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6170 0.6630 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5725 2.9216 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4934 0.0205 -0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1614 1.6203 1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8890 -1.0376 -1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2382 -2.3707 -0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8826 -1.2071 1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1434 -2.7909 1.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7151 0.8321 1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7055 1.5314 -1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7168 -0.1621 -1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6862 -1.8718 0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6433 -1.3193 1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9327 -0.9889 -0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2360 -0.9890 0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4675 -3.4828 -0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6516 -3.2088 0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3374 -4.2200 0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5050 3.1536 -0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0858 3.5303 -0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9273 3.2253 1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5686 2.1244 1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1879 1.9567 1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3780 -0.4054 -0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 17 1 0 0 0 0
2 38 1 0 0 0 0
3 17 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 12 2 0 0 0 0
7 10 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 13 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 16 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[(5S,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid
4.2 InChI
InChI=1S/C15H20O3/c1-8-4-5-11(9(2)15(17)18)6-13-10(3)14(16)7-12(8)13/h8,11-12H,2,4-7H2,1,3H3,(H,17,18)/t8-,11-,12-/m0/s1
4.3 InChIKey
ZFHSKBJBODQVBX-UWJYBYFXSA-N
4.4 Canonical SMILES
CC1CCC(CC2=C(C(=O)CC12)C)C(=C)C(=O)O
4.5 Isomeric SMILES
C[C@H]1CC[C@@H](CC2=C(C(=O)C[C@@H]12)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)
