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Molecule
Oroxylin A
CAS: 480-11-5 · C16H12O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 480-11-5
- Molecular Formula
- C16H12O5
- Molecular Mass
- 284.27 g/mol
Identifiers
CAS Registry Number
480-11-5
SMILES
COc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O
InChI Key
LKOJGSWUMISDOF-UHFFFAOYSA-N
InChI
InChI=1S/C16H12O5/c1-20-16-11(18)8-13-14(15(16)19)10(17)7-12(21-13)9-5-3-2-4-6-9/h2-8,18-19H,1H3
Names and Synonyms
- Oroxylin A Synonym
- 4H-1-Benzopyran-4-one, 5,7-dihydroxy-6-methoxy-2-phenyl- Synonym
- Flavone, 5,7-dihydroxy-6-methoxy- Synonym
- Oroxylin Synonym
- 5,7-Dihydroxy-6-methoxy-2-phenyl-4H-1-benzopyran-4-one Synonym
- Oroxylin A Synonym
- 6-Methoxybaicalein Synonym
- 5,7-Dihydroxy-6-methoxyflavone Synonym
- Baicalein 6-methyl ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.27 g/mol | CAS Common Chemistry |
| 284.267 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Oroxylin_A | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(OC2=CC(O)=C(OC)C(O)=C12)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H12O5/c1-20-16-11(18)8-13-14(15(16)19)10(17)7-12(21-13)9-5-3-2-4-6-9/h2-8,18-19H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LKOJGSWUMISDOF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 231-232 °C | CAS Common Chemistry |
| Name | Oroxylin A | 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 | 2.879800000000001 | 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...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
