3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
0.7607 2.3789 -1.6953 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2162 -2.4882 -0.9956 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7786 -2.4263 -0.1737 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4760 0.0949 -1.0050 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2686 0.8162 0.1416 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7741 -0.1079 1.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4935 2.0876 0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2281 -1.1499 -1.5013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2857 2.3019 -0.3371 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0199 -0.1099 -0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3595 1.1445 -2.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5217 -1.3134 0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7011 -2.0673 -0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6140 1.0978 -0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7800 0.6733 2.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6633 -0.6253 2.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7128 -1.2932 -0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9473 1.1264 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6653 -0.0678 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0531 -1.2688 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0983 -0.0435 0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9717 0.8054 -0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2751 0.4347 2.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1889 1.1919 -0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1684 2.9494 0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1618 2.0328 1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1291 -0.8166 -2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6541 -1.7096 -2.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2384 3.2319 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3427 1.3986 -2.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7476 0.7685 -2.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8332 -2.0150 1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4466 -0.9617 0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8706 -2.5755 0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3233 -2.8609 -0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3013 1.5159 2.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2167 0.0274 2.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6054 1.0724 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9285 -1.2453 1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0908 -1.2475 3.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1253 0.1890 2.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4065 2.0711 0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5338 -1.0476 0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9074 -3.1677 -0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6296 -2.2602 -0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6951 1.8649 -0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0270 0.7317 -0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8783 0.4580 -1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6781 -0.1764 2.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3241 0.3558 2.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9703 1.4788 2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 17 1 0 0 0 0
2 44 1 0 0 0 0
3 20 1 0 0 0 0
3 45 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 13 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
10 17 2 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 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 18 2 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-triene-3,4-diol
4.2 InChI
InChI=1S/C20H28O3/c1-11(2)12-8-13-14-9-15-19(3,4)6-5-7-20(15,10-23-14)16(13)18(22)17(12)21/h8,11,14-15,21-22H,5-7,9-10H2,1-4H3
4.3 InChIKey
XCVWKCGUFCXDHN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=C(C(=C2C(=C1)C3CC4C2(CCCC4(C)C)CO3)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)
