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Diosmetin
CAS: 520-34-3 | C16H12O6
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
520-34-3
Molecular Formula:
C16H12O6
Molecular Mass:
300.27 g/mol
Names and Synonyms:
Diosmetin
4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-
Diosmetin
Flavone, 3′,5,7-trihydroxy-4′-methoxy-
5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one
Diosmetol
Diosmetine
3′,5,7-Trihydroxy-4′-methoxyflavone
Luteolin 4′-methyl ether
5,7,3′-Trihydroxy-4′-methoxyflavone
4′-Methylluteolin
Pillon
Identifiers:
SMILES:
COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O
InChI:
InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3
Key Properties
Melting Point
253.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.27 g/mol | CAS Common Chemistry |
| 300.266 g/mol | RDKit | |
| 300.063388104 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diosmetin | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(OC)=C(O)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MBNGWHIJMBWFHU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 253.5 °C | CAS Common Chemistry |
| Name | Diosmetin | 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 |
| LogP | 2.5854000000000004 | RDKit |
| Molar Refractivity | 79.46640000000002 | RDKit |
