3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 49 0 1 0 0 0 0 0999 V2000
2.7143 1.5997 0.8682 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5807 -1.7300 0.1274 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2759 -0.5737 -0.2516 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2918 0.4811 0.3324 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1667 -0.1851 0.2905 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8162 0.1468 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5921 1.2945 0.0165 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6704 -1.9768 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9026 1.9173 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4869 2.2702 0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0779 -1.2908 0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1414 -2.3409 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2851 -0.6513 -1.7975 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2766 -1.1922 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3430 0.3090 -1.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6694 1.0927 1.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0517 1.6037 -1.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6045 -0.7742 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1365 0.4444 1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0909 -0.2618 1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4531 -2.0218 1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0619 -2.7573 -0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6001 2.6431 0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9478 2.0599 -1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7450 3.2928 0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4421 2.3114 1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1153 -1.5847 0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9691 -1.3101 1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3635 -2.5005 -0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3371 -3.3016 0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6386 -1.0704 -2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0713 -1.3042 -2.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4371 0.3182 -2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3919 -1.3041 -1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0326 -2.1930 0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9449 -0.4330 -1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4335 0.1918 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1192 1.3021 -1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6735 2.1191 0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7147 0.7629 1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3001 1.1145 2.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8280 0.9139 -1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2382 1.5902 -2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5063 2.6014 -1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4436 1.4645 1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0125 0.1452 0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5833 -0.7345 1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6229 -1.7356 -0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 45 1 0 0 0 0
2 18 1 0 0 0 0
2 48 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 13 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 20 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 10 1 0 0 0 0
7 17 1 0 0 0 0
8 12 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 18 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 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 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
4.2 InChI
InChI=1S/C16H30O2/c1-14(2)8-5-9-15(3)12(14)6-10-16(4,18)13(15)7-11-17/h12-13,17-18H,5-11H2,1-4H3
4.3 InChIKey
AIALTZSQORJYNJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CCC(C2CCO)(C)O)C)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)
