3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
-4.4351 0.5836 0.7622 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0033 -0.5456 -0.5978 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2187 -1.0579 0.1912 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2601 0.9788 -0.3747 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3321 -1.2579 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4034 -0.1508 -0.2576 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6259 1.0475 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3560 -0.0481 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2132 -2.0086 -0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8312 1.8173 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4145 -1.0751 -0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2269 1.2822 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9731 -1.4375 1.6541 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5742 -0.5328 0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9437 0.1414 -1.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3443 2.2635 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1996 -0.6696 -1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3745 1.4215 -1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5506 -2.0159 -1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3129 -1.7855 0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5074 0.9436 1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1226 2.0052 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0185 -2.1208 -1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3041 -3.0174 -0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6573 1.8498 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7555 2.8521 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0800 -0.9019 -1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0122 -1.3771 0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4463 -2.3943 1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3845 -0.6754 2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9127 -1.5574 2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2284 -0.7994 1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1363 -1.3804 0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5995 1.0188 -1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1410 0.3311 -2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5200 -0.7095 -2.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1678 2.9243 -0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3070 1.7653 -0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4235 2.8769 0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1711 0.3233 1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 40 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 17 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 13 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 12 2 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 16 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(4aR,6S,7aS,7bR)-3,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-6-yl]methanol
4.2 InChI
InChI=1S/C15H24O/c1-10-6-11-7-14(2,9-16)8-13(11)15(3)5-4-12(10)15/h11,13,16H,4-9H2,1-3H3/t11-,13+,14+,15+/m1/s1
4.3 InChIKey
CEHAGMRKIZPEMS-UNQGMJICSA-N
4.4 Canonical SMILES
CC1=C2CC[C@@]2([C@H]3C[C@@](C[C@H]3C1)(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)
