3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
3.1578 1.6729 -0.1274 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7752 -1.7923 1.6022 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7283 2.7823 0.1671 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9254 1.1345 -1.5642 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1246 -0.5347 -0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6660 -0.5891 -1.7736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4518 -1.2041 -0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1424 0.8170 0.3948 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8777 -1.3564 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3012 -0.7355 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8101 1.5580 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3976 0.7017 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6916 -1.2817 0.2760 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6275 -0.0496 0.0546 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4177 0.6169 1.8893 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6659 1.1156 0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9869 -2.8579 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2356 -0.0802 -1.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7432 0.0826 1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0744 0.2950 -2.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2036 -1.2634 -2.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5407 -2.2829 -0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3670 -0.7063 -0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9266 -2.0906 -0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3963 0.1491 2.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4423 1.5808 2.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6602 -0.0080 2.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9770 2.1509 0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6607 -3.1844 0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3749 -3.2196 -1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0289 -3.3601 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8857 1.9711 -1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9414 -0.9116 -1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4667 -0.1801 -2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3399 0.1640 2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3567 0.9757 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4070 -0.7887 1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2234 -2.5902 1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3100 1.0988 -2.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 32 1 0 0 0 0
2 13 1 0 0 0 0
2 38 1 0 0 0 0
3 11 2 0 0 0 0
4 18 1 0 0 0 0
4 39 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
9 10 2 0 0 0 0
9 17 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 12 1 0 0 0 0
12 16 2 0 0 0 0
13 14 1 0 0 0 0
13 24 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1R,2S,5R)-1,5-dihydroxy-2-(hydroxymethyl)-2,5,7-trimethylspiro[1H-indene-6,1'-cyclopropane]-4-one
4.2 InChI
InChI=1S/C15H20O4/c1-8-10-9(6-13(2,7-16)12(10)18)11(17)14(3,19)15(8)4-5-15/h6,12,16,18-19H,4-5,7H2,1-3H3/t12-,13+,14+/m1/s1
4.3 InChIKey
DDLLIYKVDWPHJI-RDBSUJKOSA-N
4.4 Canonical SMILES
CC1=C2C(C(C=C2C(=O)C(C13CC3)(C)O)(C)CO)O
4.5 Isomeric SMILES
CC1=C2[C@H]([C@](C=C2C(=O)[C@](C13CC3)(C)O)(C)CO)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)
