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Molecule
Tricin
CAS: 520-32-1 · C17H14O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 520-32-1
- Molecular Formula
- C17H14O7
- Molecular Mass
- 330.29 g/mol
Identifiers
CAS Registry Number
520-32-1
SMILES
COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1O
InChI Key
HRGUSFBJBOKSML-UHFFFAOYSA-N
InChI
InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3
Names and Synonyms
- Tricin Common Name
- 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)- Synonym
- Flavone, 4′,5,7-trihydroxy-3′,5′-dimethoxy- Synonym
- Tricin Synonym
- 5,7-Dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-1-benzopyran-4-one Synonym
- 4′,5,7-Trihydroxy-3′,5′-dimethoxyflavone Synonym
- 5,7,4′-Trihydroxy-3′,5′-dimethoxyflavone Synonym
- NSC 294579 Synonym
- 3′,5′-O-Dimethyltricetin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 330.29 g/mol | CAS Common Chemistry |
| 330.2920000000001 g/mol | RDKit | |
| 330.292 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tricin | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=C(OC)C(O)=C(OC)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HRGUSFBJBOKSML-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 288 °C | CAS Common Chemistry |
| Name | Tricin | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 109.36000000000001 Ų | RDKit |
| 109.36 Ų | RDKit | |
| 105.45 Ų | chempirical lib | |
| LogP | 2.5940000000000007 | RDKit |
| 2.594 | RDKit | |
| Molar Refractivity | 86.01840000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1176 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 330.073952788 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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7
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
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 = 330.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H14O7.
