3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-1.5551 -0.0452 -1.7689 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0446 2.3214 -1.0688 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6919 0.8051 -1.5070 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8428 -1.6286 0.1015 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7085 -0.4127 -0.3820 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2161 -1.0628 1.0856 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1137 0.4632 0.9404 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3397 0.7378 0.5648 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1246 -2.1654 0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9792 -1.2303 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6895 -1.3948 0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1725 0.8012 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3534 -0.1149 0.2447 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3609 -2.5730 -0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5636 2.1208 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2063 -0.4184 -0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2469 0.5405 1.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1712 3.2561 0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0315 -1.3647 2.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3709 0.9576 1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9495 0.6534 1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1944 -1.9339 1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3382 -3.2314 0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4255 -1.7253 -0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7692 -0.6930 0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1719 -1.6814 1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8272 -2.2536 0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8135 0.5852 -1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4437 1.8618 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3852 -2.0954 -1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1854 -2.8878 -1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0730 -3.4828 -0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3369 0.4938 -1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0566 -1.0616 -0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6178 -0.9137 -1.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1005 -0.1019 1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6979 0.7206 2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6406 1.5059 0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0847 3.3440 1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5870 3.0944 1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5807 4.1913 0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2301 0.5940 -2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 33 1 0 0 0 0
2 15 2 0 0 0 0
3 16 1 0 0 0 0
3 42 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 20 1 0 0 0 0
8 15 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 18 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-[(1S,2R,5R,6R,7R,9S)-5-hydroxy-9-(hydroxymethyl)-2,9-dimethyl-6-tricyclo[5.3.0.02,5]decanyl]ethanone
4.2 InChI
InChI=1S/C15H24O3/c1-9(17)12-10-6-13(2,8-16)7-11(10)14(3)4-5-15(12,14)18/h10-12,16,18H,4-8H2,1-3H3/t10-,11+,12-,13+,14-,15-/m1/s1
4.3 InChIKey
OIVNIOHZMJLJMA-ARSDKDGVSA-N
4.4 Canonical SMILES
CC(=O)[C@@H]1[C@@H]2C[C@](C[C@@H]2[C@@]3([C@]1(CC3)O)C)(C)CO
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)
