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Molecule
Isorhamnetin
CAS: 480-19-3 · C16H12O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 480-19-3
- Molecular Formula
- C16H12O7
- Molecular Mass
- 316.27 g/mol
Identifiers
CAS Registry Number
480-19-3
SMILES
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O
InChI Key
IZQSVPBOUDKVDZ-UHFFFAOYSA-N
InChI
InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3
Names and Synonyms
- Isorhamnetin Synonym
- 4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)- Synonym
- Flavone, 3,4′,5,7-tetrahydroxy-3′-methoxy- Synonym
- Isorhamnetin Synonym
- 3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one Synonym
- C.I. 75680 Synonym
- Isorhamnetol Synonym
- 3′-Methoxyquercetin Synonym
- 3′-O-Methylquercetin Synonym
- Quercetin 3′-methyl ether Synonym
- 3,4′,5,7-Tetrahydroxy-3′-methoxyflavone Synonym
- 3′-Methylquercetin Synonym
- 3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 316.27 g/mol | CAS Common Chemistry |
| 316.265 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isorhamnetin | CAS Common Chemistry |
| Canonical SMILES | O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(OC)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IZQSVPBOUDKVDZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 305 °C (decomp) | CAS Common Chemistry |
| Name | Isorhamnetin | 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 | 2.291000000000001 | RDKit |
| 2.291 | RDKit | |
| Molar Refractivity | 81.1312 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
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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.
External Resources
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MW = 316.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H12O7.
