3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
17 18 0 0 0 0 0 0 0999 V2000
2.1607 1.4950 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6258 0.5724 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0723 0.3247 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8203 -0.9229 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3312 0.0132 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0877 -1.9122 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4265 -1.3282 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 -0.9272 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7661 1.4677 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8464 0.2795 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4485 0.9378 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1059 -2.9730 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3302 -1.9172 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8148 -1.8523 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3528 2.4650 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9148 0.4389 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1875 2.0085 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 11 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 2 0 0 0 0
4 6 2 0 0 0 0
4 8 1 0 0 0 0
5 7 2 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
cyclopenta[c]pyran-7-carbaldehyde
4.2 InChI
InChI=1S/C9H6O2/c10-5-8-2-1-7-3-4-11-6-9(7)8/h1-6H
4.3 InChIKey
VRMFZTBAWYVGGB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=COC=C2C1=CC=C2C=O
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)