3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
50 51 0 1 0 0 0 0 0999 V2000
-2.8598 2.0804 0.1507 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6396 0.6469 -2.2016 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8947 0.1188 2.6166 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0195 -3.8932 1.7037 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5466 -4.3495 -0.4482 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6758 1.4566 0.6797 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9349 1.5414 -0.8045 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4073 0.3361 -1.5508 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7074 2.4358 1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9774 0.1908 1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5886 -0.9228 -0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3838 -0.9839 0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7386 2.0911 1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9947 -2.1529 -1.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6567 2.8239 0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1075 2.4272 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 4.1492 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3566 1.6594 -1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6063 0.3561 -1.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0418 -0.8580 -0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2109 -2.1236 -0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4461 -1.0186 -0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4674 -2.3808 0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6244 -3.6306 0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3920 2.2462 -1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6715 0.1186 -2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8644 2.4804 2.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9447 3.4480 0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5251 -1.9104 1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0616 1.1500 1.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4715 1.3886 -2.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9785 -2.0135 -1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0508 -3.0394 -0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2670 -2.3637 -2.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4205 1.8173 1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7391 3.3237 0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3949 4.9511 0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9332 4.3801 -1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2633 4.1652 -0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4312 1.5080 -1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0300 2.2531 -1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5808 0.4209 -1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4801 -2.0588 -1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8501 -2.9795 -0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9528 -0.0810 0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0562 -1.5606 -0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4339 -1.5999 0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1831 -2.4985 1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8061 -1.5376 0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5545 -4.7135 1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 8 1 0 0 0 0
2 31 1 0 0 0 0
3 10 2 0 0 0 0
4 24 1 0 0 0 0
4 50 1 0 0 0 0
5 24 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
9 13 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
12 29 1 0 0 0 0
13 15 2 0 0 0 0
13 30 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 16 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 2 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(4E,8E)-10-[(1R,5R,6R)-5-hydroxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid
4.2 InChI
InChI=1S/C19H26O5/c1-12(7-8-16(21)22)5-4-6-13(2)9-10-19-15(20)11-14(3)17(23)18(19)24-19/h5,9,11,17-18,23H,4,6-8,10H2,1-3H3,(H,21,22)/b12-5+,13-9+/t17-,18-,19+/m1/s1
4.3 InChIKey
HBBPSZMHZYLCEF-DLBFLGCKSA-N
4.4 Canonical SMILES
CC1=CC(=O)[C@]2([C@@H]([C@@H]1O)O2)C/C=C(\C)/CC/C=C(\C)/CCC(=O)O
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)
