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Molecule
Luteolin 7-Methyl Ether
CAS: 20243-59-8 · C16H12O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20243-59-8
- Molecular Formula
- C16H12O6
- Molecular Mass
- 300.27 g/mol
Identifiers
CAS Registry Number
20243-59-8
SMILES
COc1cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1
InChI Key
RRRSSAVLTCVNIQ-UHFFFAOYSA-N
InChI
InChI=1S/C16H12O6/c1-21-9-5-12(19)16-13(20)7-14(22-15(16)6-9)8-2-3-10(17)11(18)4-8/h2-7,17-19H,1H3
Names and Synonyms
- Luteolin 7-Methyl Ether Synonym
- 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy- Synonym
- Flavone, 3′,4′,5-trihydroxy-7-methoxy- Synonym
- 2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one Synonym
- 7-O-Methylluteolin Synonym
- Luteolin 7-methyl ether Synonym
- 3′,4′,5-Trihydroxy-7-methoxyflavone Synonym
- 3′-Hydroxygenkwanin Synonym
- 5,3′,4′-Trihydroxy-7-methoxyflavone Synonym
- Hydroxygenkwanin Synonym
- 2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one Synonym
- 2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-4H-chromen-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.27 g/mol | CAS Common Chemistry |
| 300.266 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(OC2=CC(OC)=CC(O)=C12)C=3C=CC(O)=C(O)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H12O6/c1-21-9-5-12(19)16-13(20)7-14(22-15(16)6-9)8-2-3-10(17)11(18)4-8/h2-7,17-19H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RRRSSAVLTCVNIQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 258-260 °C | CAS Common Chemistry |
| Name | Luteolin 7-methyl ether | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 100.13000000000001 Ų | RDKit |
| 100.13 Ų | RDKit | |
| 96.22 Ų | chempirical lib | |
| LogP | 2.585400000000001 | RDKit |
| 2.5854 | RDKit | |
| Molar Refractivity | 79.4664 cm³/mol | RDKit |
| Formal Charge | 0 | RDKit |
| Ring Count | 3 | RDKit |
| Fraction Csp3 | 0.0625 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 300.063388104 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 |
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200 ppm
180
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20
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.
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MW = 300.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H12O6.
