3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
3.0814 -1.4798 0.1285 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2512 1.3901 -1.5029 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7363 -2.7904 0.1855 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8907 0.6572 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1790 1.4530 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5448 0.9180 1.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9578 -0.7672 -0.3876 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5652 1.3536 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5710 0.6288 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7117 -1.5775 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5523 -0.8087 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0136 1.0455 -0.1424 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8217 -0.2173 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0882 -0.7241 -1.9142 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5483 2.8482 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7778 -1.3119 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3101 -0.0657 1.7492 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0056 -0.5520 -0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1765 2.5263 0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1034 0.9915 -0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0638 0.1275 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0901 1.6360 2.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2491 1.9157 0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0077 -0.2075 -2.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1488 -1.7380 -2.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2430 -0.2173 -2.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0071 -2.3634 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9281 3.3496 0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4541 3.2427 -0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1700 3.1333 -1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9109 -1.6913 1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7939 -0.9829 2.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0392 0.7486 1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4859 0.1597 2.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5524 -1.4285 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6854 -0.7814 -1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7117 0.2845 -0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9411 0.6621 -2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 31 1 0 0 0 0
2 12 1 0 0 0 0
2 38 1 0 0 0 0
3 10 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 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 21 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
8 9 2 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
11 16 2 0 0 0 0
12 13 1 0 0 0 0
12 23 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 27 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1S,5R)-1,5-dihydroxy-2,2,5,7-tetramethylspiro[1H-indene-6,1'-cyclopropane]-4-one
4.2 InChI
InChI=1S/C15H20O3/c1-8-10-9(7-13(2,3)12(10)17)11(16)14(4,18)15(8)5-6-15/h7,12,17-18H,5-6H2,1-4H3/t12-,14+/m1/s1
4.3 InChIKey
QVMDIQLUNODCTG-OCCSQVGLSA-N
4.4 Canonical SMILES
CC1=C2C(C(C=C2C(=O)C(C13CC3)(C)O)(C)C)O
4.5 Isomeric SMILES
CC1=C2[C@H](C(C=C2C(=O)[C@](C13CC3)(C)O)(C)C)O
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)
