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Molecule
Galangin 3-Methyl Ether
CAS: 6665-74-3 · C16H12O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6665-74-3
- Molecular Formula
- C16H12O5
- Molecular Mass
- 284.27 g/mol
Identifiers
CAS Registry Number
6665-74-3
SMILES
COc1c(-c2ccccc2)oc2cc(O)cc(O)c2c1=O
InChI Key
LYISDADPVOHJBJ-UHFFFAOYSA-N
InChI
InChI=1S/C16H12O5/c1-20-16-14(19)13-11(18)7-10(17)8-12(13)21-15(16)9-5-3-2-4-6-9/h2-8,17-18H,1H3
Names and Synonyms
- Galangin 3-Methyl Ether Synonym
- 4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-methoxy-2-phenyl- Synonym
- Flavone, 5,7-dihydroxy-3-methoxy- Synonym
- 5,7-Dihydroxy-3-methoxy-2-phenyl-4H-1-benzopyran-4-one Synonym
- 3-O-Methylgalangin Synonym
- Galangin 3-methyl ether Synonym
- 5,7-Dihydroxy-3-methoxyflavone Synonym
- Galangin 3-O-methyl ether Synonym
- 3-Methylgalangin 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 | |
| Canonical SMILES | O=C1C(OC)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H12O5/c1-20-16-14(19)13-11(18)7-10(17)8-12(13)21-15(16)9-5-3-2-4-6-9/h2-8,17-18H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LYISDADPVOHJBJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 299 °C | CAS Common Chemistry |
| Name | Galangin 3-methyl ether | 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 |
| 75.99 Ų | chempirical lib | |
| LogP | 2.8798000000000017 | RDKit |
| 2.8798 | RDKit | |
| Molar Refractivity | 77.80160000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0625 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 284.068473484 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
