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Molecule
Bergamottin
CAS: 7380-40-7 · C21H22O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7380-40-7
- Molecular Formula
- C21H22O4
- Molecular Mass
- 338.40 g/mol
Identifiers
CAS Registry Number
7380-40-7
SMILES
CC(C)=CCC/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12
InChI Key
DBMJZOMNXBSRED-OQLLNIDSSA-N
InChI
InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+
Names and Synonyms
- Bergamottin Synonym
- 7H-Furo[3,2-g][1]benzopyran-7-one, 4-[[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy]- Synonym
- 7H-Furo[3,2-g][1]benzopyran-7-one, 4-[(3,7-dimethyl-2,6-octadienyl)oxy]-, (E)- Synonym
- Bergamottin Synonym
- 7H-Furo[3,2-g][1]benzopyran-7-one, 4-[[(2E)-3,7-dimethyl-2,6-octadienyl]oxy]- Synonym
- 4-[[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]oxy]-7H-furo[3,2-g][1]benzopyran-7-one Synonym
- Bergamotine Synonym
- Bergaptin Synonym
- 5-Geranoxypsoralen 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 | |
| 369.326 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bergamottin | CAS Common Chemistry |
| Canonical SMILES | O=C1OC=2C=C3OC=CC3=C(OCC=C(C)CCC=C(C)C)C2C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+ | CAS Common Chemistry |
| InChI Key | InChIKey=DBMJZOMNXBSRED-OQLLNIDSSA-N | CAS Common Chemistry |
| Melting Point | 53.5-54.5 °C | CAS Common Chemistry |
| Name | Bergamottin | 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 | 52.580000000000005 Ų | RDKit |
| 52.58 Ų | RDKit | |
| LogP | 5.610700000000005 | RDKit |
| 5.6107 | RDKit | |
| Molar Refractivity | 100.17300000000003 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
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8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
