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Molecule
Fisetin
CAS: 528-48-3 · C15H10O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 528-48-3
- Molecular Formula
- C15H10O6
- Molecular Mass
- 286.24 g/mol
Identifiers
CAS Registry Number
528-48-3
SMILES
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12
InChI Key
XHEFDIBZLJXQHF-UHFFFAOYSA-N
InChI
InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H
Names and Synonyms
- Fisetin Synonym
- 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy- Synonym
- Fisetin Synonym
- Flavone, 3,3′,4′,7-tetrahydroxy- Synonym
- 2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-4H-1-benzopyran-4-one Synonym
- C.I. 75620 Synonym
- Bois Bleu de Honqrie Synonym
- C.I. Natural Brown 1 Synonym
- Cotinin Synonym
- 5-Desoxyquercetin Synonym
- Fietin Synonym
- Fisetholz Synonym
- Fustel Synonym
- Fustet Synonym
- Junger Fustik Synonym
- Superfustel Synonym
- Superfustel K Synonym
- 3,3′,4′,7-Tetrahydroxyflavone Synonym
- Ungarisches Gelbholz Synonym
- Ventin Sumach Synonym
- Viset Synonym
- Young Fustic Synonym
- Young Fustic Crystals Synonym
- Zante Fustic Synonym
- Fiestin Synonym
- NSC 407010 Synonym
- NSC 656275 Synonym
- 2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-4H-benzopyran-4-one Synonym
- Fisitin Synonym
- LDN 0058389 Synonym
- 2-(3,4-Dihydroxyphenyl)-3,7-dihydroxychromen-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.24 g/mol | CAS Common Chemistry |
| 286.23900000000003 g/mol | RDKit | |
| 286.239 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Fisetin | CAS Common Chemistry |
| Canonical SMILES | O=C1C(O)=C(OC2=CC(O)=CC=C12)C=3C=CC(O)=C(O)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H | CAS Common Chemistry |
| InChI Key | InChIKey=XHEFDIBZLJXQHF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 330 °C | CAS Common Chemistry |
| Name | Fisetin | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 111.13000000000001 Ų | RDKit |
| 111.13 Ų | RDKit | |
| 107.22 Ų | chempirical lib | |
| LogP | 2.282400000000001 | RDKit |
| 2.2824 | RDKit | |
| Molar Refractivity | 74.5792 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 286.04773804 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
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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 = 286.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H10O6.
