3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
59 60 0 1 0 0 0 0 0999 V2000
4.6832 -0.0979 1.5395 F 0 0 0 0 0 0 0 0 0 0 0 0
3.0668 -1.4949 1.1101 F 0 0 0 0 0 0 0 0 0 0 0 0
2.3641 1.1263 0.9188 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0627 1.4089 -0.7181 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3800 4.0522 1.0044 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3292 -3.2721 1.0770 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3596 -2.0359 -0.8275 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4920 1.5217 -0.5452 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5183 2.1405 0.4000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4902 2.6655 -0.7902 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2157 0.9366 -1.7459 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6510 2.8175 1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1432 0.4932 -0.1156 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2415 -0.0837 -1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5193 3.2778 0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8546 2.1979 -1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9408 -0.6324 0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4519 1.1592 -0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8336 -1.3609 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8114 0.6632 -0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6340 -2.4687 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4568 -0.3743 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5564 -3.1842 -0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8310 -0.8909 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4496 -1.8803 0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3285 -4.3078 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7982 -2.3763 0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0431 0.6855 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1214 2.9086 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0721 3.4094 -1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5056 0.4394 -2.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7075 1.7237 -2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3092 2.1183 2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1642 3.6652 1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8321 -0.4153 -2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6856 -0.9492 -0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7705 1.7690 -2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5346 3.0554 -1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5687 1.5724 0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8237 0.2691 -0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2413 -1.8305 -1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5370 -0.6625 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6434 1.8370 -1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4919 1.5175 -0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6980 0.2269 -1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9455 -3.1935 0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2327 -2.0417 1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5505 0.0629 1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7765 -1.2298 0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2650 -2.4689 -1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9680 -3.5994 -1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5084 -0.0375 -0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7385 -1.3644 -1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5836 -1.3976 1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7889 -2.7461 0.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9522 -3.9228 0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9823 -4.8047 -0.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6479 -5.0584 0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2034 -3.6005 0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
3 9 1 0 0 0 0
3 13 1 0 0 0 0
4 13 1 0 0 0 0
4 43 1 0 0 0 0
5 15 2 0 0 0 0
6 27 1 0 0 0 0
6 59 1 0 0 0 0
7 27 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
16 18 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
18 20 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 21 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 22 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 23 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 24 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 26 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 25 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 27 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid
4.2 InChI
InChI=1S/C20H32F2O5/c1-2-3-11-19(21,22)20(26)12-10-15-14(16(23)13-17(15)27-20)8-6-4-5-7-9-18(24)25/h14-15,17,26H,2-13H2,1H3,(H,24,25)/t14-,15-,17-,20-/m1/s1
4.3 InChIKey
WGFOBBZOWHGYQH-MXHNKVEKSA-N
4.4 Canonical SMILES
CCCCC(C1(CCC2C(O1)CC(=O)C2CCCCCCC(=O)O)O)(F)F
4.5 Isomeric SMILES
CCCCC([C@]1(CC[C@H]2[C@H](O1)CC(=O)[C@@H]2CCCCCCC(=O)O)O)(F)F
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)
