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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
Names and Synonyms:
Fisetin
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-
Fisetin
Flavone, 3,3′,4′,7-tetrahydroxy-
2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-4H-1-benzopyran-4-one
C.I. 75620
Bois Bleu de Honqrie
C.I. Natural Brown 1
Cotinin
5-Desoxyquercetin
Fietin
Fisetholz
Fustel
Fustet
Junger Fustik
Superfustel
Superfustel K
3,3′,4′,7-Tetrahydroxyflavone
Ungarisches Gelbholz
Ventin Sumach
Viset
Young Fustic
Young Fustic Crystals
Zante Fustic
Fiestin
NSC 407010
NSC 656275
2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-4H-benzopyran-4-one
Fisitin
LDN 0058389
2-(3,4-Dihydroxyphenyl)-3,7-dihydroxychromen-4-one
Identifiers:
SMILES:
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12
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
Key Properties
Melting Point
330 °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 | 286.24 g/mol | CAS Common Chemistry |
| 286.23900000000003 g/mol | RDKit | |
| 286.04773804 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 |
| LogP | 2.282400000000001 | RDKit |
| Molar Refractivity | 74.5792 | RDKit |
