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Molecule
Prunetin
CAS: 552-59-0 · C16H12O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 552-59-0
- Molecular Formula
- C16H12O5
- Molecular Mass
- 284.27 g/mol
Identifiers
CAS Registry Number
552-59-0
SMILES
COc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1
InChI Key
KQMVAGISDHMXJJ-UHFFFAOYSA-N
InChI
InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
Names and Synonyms
- Prunetin Common Name
- 4H-1-Benzopyran-4-one, 5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy- Synonym
- Isoflavone, 4′,5-dihydroxy-7-methoxy- Synonym
- Prunetin Synonym
- 5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one Synonym
- 5,4′-Dihydroxy-7-methoxyisoflavone Synonym
- 7-O-Methylgenistein Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.27 g/mol | CAS Common Chemistry |
| 284.26700000000005 g/mol | RDKit | |
| 284.267 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Prunetin | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=COC=2C=C(OC)C=C(O)C12)C=3C=CC(O)=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KQMVAGISDHMXJJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 239.5 °C | CAS Common Chemistry |
| Name | Prunetin | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 79.9 Ų | RDKit |
| LogP | 2.8798000000000012 | RDKit |
| 2.8798 | RDKit | |
| Molar Refractivity | 77.80160000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0625 | RDKit |
| Exact Mass | 284.06847348400004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 284.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H12O5.
