3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
1.9085 -0.1210 2.0502 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2716 1.1958 0.4552 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1306 -0.9154 -0.4949 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3165 -1.2270 -0.0420 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3103 0.4930 -1.1030 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9525 1.1288 -0.0419 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5200 1.5854 -0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1882 -0.9416 0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4094 -0.2298 -0.0001 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8196 0.7751 -1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3037 -1.0224 -1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7710 -0.0848 0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6660 0.4757 -1.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4664 -2.5938 0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7678 2.2354 0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2215 0.4878 1.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3214 -1.2411 -0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4161 -1.6547 -1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0096 0.4778 -2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5533 2.4769 -1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0094 1.8864 0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4214 -1.9647 0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8357 -0.4021 1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0085 1.8190 -0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2703 0.6334 -2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8839 -1.3487 -2.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2225 -1.6024 -1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7555 0.5764 -1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3818 0.9400 -2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1843 -3.3918 -0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8439 -2.6848 1.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5005 -2.7715 0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9403 3.0581 -0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7429 1.8664 0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2560 2.6413 1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6026 1.2045 1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6485 -0.2237 1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1599 -0.7472 -1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7372 -1.9661 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7743 -1.8052 -1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7748 1.6448 1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 16 1 0 0 0 0
2 41 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 18 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 17 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
13 28 1 0 0 0 0
13 29 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 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1R,2S,4S,6S,8S)-4-(hydroxymethyl)-1,4,8-trimethyltricyclo[6.2.1.02,6]undecan-11-one
4.2 InChI
InChI=1S/C15H24O2/c1-13(9-16)6-10-7-14(2)4-5-15(3,12(14)17)11(10)8-13/h10-11,16H,4-9H2,1-3H3/t10-,11-,13-,14-,15+/m0/s1
4.3 InChIKey
DPURLFMGBJOYKI-IXDBCEGASA-N
4.4 Canonical SMILES
C[C@@]12CC[C@@](C1=O)([C@H]3C[C@@](C[C@H]3C2)(C)CO)C
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)
