3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
-1.3816 -0.6341 -1.7398 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0755 2.6722 0.7197 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4059 -1.5829 1.5950 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7998 0.8116 -1.2801 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1367 -0.7918 0.1952 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9859 0.4427 -0.2801 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5516 0.3154 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3669 -0.5655 -0.3008 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7266 -2.0859 -0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9787 -1.0408 -0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2330 -2.2365 -0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1508 -0.9558 1.7394 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4015 1.7217 0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8878 0.8273 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1994 1.4190 -1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1718 0.4446 1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3168 -1.6790 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0763 1.8503 0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3765 1.0675 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7759 0.5565 -1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5334 -2.1063 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2407 -2.9767 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0575 -1.1947 -0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8054 -1.0198 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4793 -2.3803 0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5647 -3.1455 -0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1541 -0.8815 2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4398 -0.1948 2.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1921 -1.9483 2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7790 1.4205 -2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0619 2.4189 -0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2800 1.2596 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2521 0.6242 1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7535 1.2744 1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0725 -0.4622 1.7889 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9492 -2.6741 -0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3163 -1.6022 -0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4662 2.8273 0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4573 -1.5645 -2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6308 2.1042 0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9124 0.4226 0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0016 -2.2902 1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7610 0.9551 -1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 39 1 0 0 0 0
2 13 2 0 0 0 0
3 17 1 0 0 0 0
3 42 1 0 0 0 0
4 19 1 0 0 0 0
4 43 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 20 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 18 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 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
18 38 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(4S,4aS,8aS)-4-hydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydronaphthalen-1-one
4.2 InChI
InChI=1S/C15H24O4/c1-13(2)5-4-6-14(3)12(13)11(18)7-10(8-16)15(14,19)9-17/h7,12,16-17,19H,4-6,8-9H2,1-3H3/t12-,14-,15+/m0/s1
4.3 InChIKey
XDCICCSDIUXWSU-AEGPPILISA-N
4.4 Canonical SMILES
CC1(CCCC2(C1C(=O)C=C(C2(CO)O)CO)C)C
4.5 Isomeric SMILES
C[C@]12CCCC([C@@H]1C(=O)C=C([C@@]2(CO)O)CO)(C)C
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)
