3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
65 65 0 1 0 0 0 0 0999 V2000
5.0749 2.9278 0.6030 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6707 4.2098 -0.4119 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3802 -3.1984 2.2194 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0176 -0.2665 -0.3460 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8309 -0.7696 1.5669 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6545 1.9922 -0.3245 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0305 1.6704 0.2783 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9263 2.8117 -0.2217 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0557 4.0608 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4984 1.4023 0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6666 3.5070 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5316 0.3194 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8120 1.4778 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9671 0.8517 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8482 -0.6473 0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4589 -3.1872 0.7908 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3591 -2.0050 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2710 0.8980 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0346 -2.9648 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0377 -4.5356 0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4192 0.2407 0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9544 -2.8904 -1.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5281 -2.5849 -1.7698 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7302 0.2466 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4447 -2.4767 -3.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8920 -0.3353 0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2154 -0.7545 0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6174 1.6853 -1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9760 1.7287 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2458 2.6522 -1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1370 4.5321 0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2936 4.7842 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3814 1.9241 1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7049 0.3507 0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6431 0.1276 -1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0695 2.5148 -0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6958 0.9516 -1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7230 -0.1900 0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0987 1.3828 1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7464 -0.4583 1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3393 -2.1184 0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5584 -2.0466 -0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5709 3.7083 0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1340 0.3817 -1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5292 1.9394 -0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5863 -2.0680 0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3921 -3.7855 0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1953 -4.5849 -0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0011 -4.7206 0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3768 -5.3578 0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5620 0.7643 1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1519 -0.7937 0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6146 -2.1134 -1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2750 -3.8417 -1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2817 -3.3018 2.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1517 -3.3728 -1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1859 -1.6432 -1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6074 -0.3372 -1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9884 1.2776 -0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5831 -2.2604 -3.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7534 -3.4119 -3.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0868 -1.6717 -3.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1083 -1.8144 0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4492 -0.1683 1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0336 -0.6434 -0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 43 1 0 0 0 0
2 11 2 0 0 0 0
3 16 1 0 0 0 0
3 55 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 26 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
12 15 2 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 18 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 21 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 22 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 24 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 23 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 25 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 26 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
4.2 InChI
InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22?/m1/s1
4.3 InChIKey
OJLOPKGSLYJEMD-URPKTTJQSA-N
4.4 Canonical SMILES
CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)OC)O)O
4.5 Isomeric SMILES
CCCCC(C)(C/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)OC)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)
