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Molecule
Rhamnetin
CAS: 90-19-7 · C16H12O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 90-19-7
- Molecular Formula
- C16H12O7
- Molecular Mass
- 316.27 g/mol
Identifiers
CAS Registry Number
90-19-7
SMILES
COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1
InChI Key
JGUZGNYPMHHYRK-UHFFFAOYSA-N
InChI
InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3
Names and Synonyms
- Rhamnetin Synonym
- 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy- Synonym
- Rhamnetin Synonym
- Flavone, 3,3′,4′,5-tetrahydroxy-7-methoxy- Synonym
- 2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-4H-1-benzopyran-4-one Synonym
- C.I. 75690 Synonym
- 7-Methoxyquercetin Synonym
- 7-Methylquercetin Synonym
- 7-O-Methylquercetin Synonym
- Quercetin 7-methyl ether Synonym
- β-Rhamnocitrin Synonym
- 3,3′,4′,5-Tetrahydroxy-7-methoxyflavone Synonym
- 3,5,3′,4′-Tetrahydroxy-7-methoxyflavone Synonym
- LY 805921 Synonym
- NSC 19802 Synonym
- 2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-7-methoxychromen-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 316.27 g/mol | CAS Common Chemistry |
| 316.26500000000004 g/mol | RDKit | |
| 316.265 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Rhamnetin | CAS Common Chemistry |
| Canonical SMILES | O=C1C(O)=C(OC2=CC(OC)=CC(O)=C12)C=3C=CC(O)=C(O)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JGUZGNYPMHHYRK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 295 °C | CAS Common Chemistry |
| Name | Rhamnetin | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 120.36000000000001 Ų | RDKit |
| 120.36 Ų | RDKit | |
| 116.45 Ų | chempirical lib | |
| LogP | 2.2910000000000013 | RDKit |
| 2.291 | RDKit | |
| Molar Refractivity | 81.13119999999999 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0625 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 316.058302724 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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.
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MW = 316.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H12O7.
