3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
62 64 0 1 0 0 0 0 0999 V2000
-0.6193 3.6947 0.8556 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3712 2.5140 -0.4047 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6110 1.7709 1.3164 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4638 1.3288 -0.8350 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1903 -2.4126 0.6288 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6399 0.7426 0.3630 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1749 2.1581 0.4704 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2841 -3.9127 1.9975 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9793 2.7423 -0.1554 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1256 1.8397 -0.6657 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3921 0.4097 -0.3558 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2068 1.9396 0.1642 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9930 4.2317 -0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9143 0.5820 -0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5161 2.0847 -0.0772 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0711 -0.0705 1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9774 0.6243 1.7057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4924 -1.3587 1.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5275 1.8069 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7687 1.4609 -0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6682 2.5301 -0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6428 0.6342 -1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6481 -3.6570 0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9232 -0.7765 -0.8273 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2122 -4.6725 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6010 -0.7256 0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6184 -1.5694 -0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2672 -4.9144 -1.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5917 -5.3941 -0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4966 -3.6314 -1.9421 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1693 1.9550 -1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0240 -0.2949 -1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3245 1.8448 1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9413 4.7488 -0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2094 4.6551 -1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4781 -0.2406 -0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1878 0.6043 -1.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7732 3.1451 -0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3060 0.3441 2.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5762 -1.2749 1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0596 -1.5963 2.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4824 2.6269 -1.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7930 3.5136 -0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5894 1.9584 -0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1811 0.5871 -2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5832 1.1826 -1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5921 -1.2854 -1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7396 -4.3520 -0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0066 -5.6069 0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9420 -0.3179 1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8923 -1.7332 0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5082 -0.1136 0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9519 -1.1777 0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0812 -1.5634 -1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8292 -2.6144 -0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8869 -5.6884 -1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0749 -4.6233 0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2915 -5.6676 -1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4377 -6.2800 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9720 -2.8474 -1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5524 -3.2396 -2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1524 -3.8312 -2.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 19 1 0 0 0 0
3 15 1 0 0 0 0
3 17 1 0 0 0 0
4 15 1 0 0 0 0
4 20 1 0 0 0 0
5 18 1 0 0 0 0
5 23 1 0 0 0 0
6 19 2 0 0 0 0
7 20 2 0 0 0 0
8 23 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 21 1 0 0 0 0
20 22 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
22 24 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
24 47 1 0 0 0 0
25 28 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(1S,4aS,6S,7R,7aS)-6-acetyloxy-1-(3-methylbutanoyloxy)spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate
4.2 InChI
InChI=1S/C22H32O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3/t16-,17+,20-,21+,22-/m1/s1
4.3 InChIKey
PHHROXLDZHUIGO-PNBTUHDLSA-N
4.4 Canonical SMILES
CC(C)CC(=O)OCC1=COC(C2C1CC(C23CO3)OC(=O)C)OC(=O)CC(C)C
4.5 Isomeric SMILES
CC(C)CC(=O)OCC1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@]23CO3)OC(=O)C)OC(=O)CC(C)C
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)
