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Molecule
Imperatorin
CAS: 482-44-0 · C16H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 482-44-0
- Molecular Formula
- C16H14O4
- Molecular Mass
- 270.28 g/mol
Identifiers
CAS Registry Number
482-44-0
SMILES
CC(C)=CCOc1c2occc2cc2ccc(=O)oc12
InChI Key
OLOOJGVNMBJLLR-UHFFFAOYSA-N
InChI
InChI=1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3
Names and Synonyms
- Imperatorin Synonym
- 7H-Furo[3,2-g][1]benzopyran-7-one, 9-[(3-methyl-2-buten-1-yl)oxy]- Synonym
- Imperatorin Synonym
- 7H-Furo[3,2-g][1]benzopyran-7-one, 9-[(3-methyl-2-butenyl)oxy]- Synonym
- 9-[(3-Methyl-2-buten-1-yl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one Synonym
- Ammidin Synonym
- Marmelosin Synonym
- 8-Isopentenyloxypsoralene Synonym
- 8-Isopent-2-enyloxy-6,7-furanocoumarin Synonym
- Marmelide Synonym
- NSC 402949 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.28 g/mol | CAS Common Chemistry |
| 270.28400000000005 g/mol | RDKit | |
| 270.284 g/mol | RDKit | |
| 271.292 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Imperatorin | CAS Common Chemistry |
| Canonical SMILES | O=C1OC=2C(C=C1)=CC=3C=COC3C2OCC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OLOOJGVNMBJLLR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102 °C | CAS Common Chemistry |
| Name | Imperatorin | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 52.58 Ų | RDKit |
| LogP | 3.8842000000000025 | RDKit |
| 3.8842 | RDKit | |
| Molar Refractivity | 77.18200000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1875 | RDKit |
| Exact Mass | 270.089208928 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 = 270.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H14O4.
