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Molecule
8-Geranyloxypsoralen
CAS: 7437-55-0 · C21H22O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7437-55-0
- Molecular Formula
- C21H22O4
- Molecular Mass
- 338.40 g/mol
Identifiers
CAS Registry Number
7437-55-0
SMILES
CC(C)=CCC/C(C)=C/COc1c2occc2cc2ccc(=O)oc12
InChI Key
SOVNCTNQAWWYAQ-OQLLNIDSSA-N
InChI
InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-19-17(10-12-23-19)13-16-7-8-18(22)25-20(16)21/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+
Names and Synonyms
- 8-Geranyloxypsoralen Synonym
- 7H-Furo[3,2-g][1]benzopyran-7-one, 9-[[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy]- Synonym
- 7H-Furo[3,2-g][1]benzopyran-7-one, 9-[(3,7-dimethyl-2,6-octadienyl)oxy]-, (E)- Synonym
- 5-Benzofuranacrylic acid, 7-(geranyloxy)-6-hydroxy-, δ-lactone Synonym
- 7H-Furo[3,2-g][1]benzopyran-7-one, 9-[[(2E)-3,7-dimethyl-2,6-octadienyl]oxy]- Synonym
- 9-[[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]oxy]-7H-furo[3,2-g][1]benzopyran-7-one Synonym
- 8-Geranyloxypsoralen Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 338.40 g/mol | CAS Common Chemistry |
| 338.4030000000001 g/mol | RDKit | |
| 338.403 g/mol | RDKit | |
| 339.411 g/mol | chempirical lib | |
| Canonical SMILES | O=C1OC=2C(C=C1)=CC=3C=COC3C2OCC=C(C)CCC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-19-17(10-12-23-19)13-16-7-8-18(22)25-20(16)21/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+ | CAS Common Chemistry |
| InChI Key | InChIKey=SOVNCTNQAWWYAQ-OQLLNIDSSA-N | CAS Common Chemistry |
| Melting Point | 53-54 °C | CAS Common Chemistry |
| Name | 8-Geranyloxypsoralen | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 52.58 Ų | RDKit |
| LogP | 5.610700000000005 | RDKit |
| 5.6107 | RDKit | |
| Molar Refractivity | 100.17300000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| Exact Mass | 338.15180918399994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 338.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H22O4.
