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Tangeretin
CAS: 481-53-8 | C20H20O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
481-53-8
Molecular Formula:
C20H20O7
Molecular Mass:
372.37 g/mol
Names and Synonyms:
Tangeretin
4H-1-Benzopyran-4-one, 5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-
Flavone, 4′,5,6,7,8-pentamethoxy-
Tangeretin
5,6,7,8-Tetramethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one
Ponkanetin
5,6,7,8,4′-Pentamethoxyflavone
4′,5,6,7,8-Pentamethoxyflavone
Tangeritin
NSC 53909
NSC 618905
Identifiers:
SMILES:
COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1
InChI:
InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3
Key Properties
Melting Point
154 °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 | 372.37 g/mol | CAS Common Chemistry |
| 372.3730000000001 g/mol | RDKit | |
| 372.12090298 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tangeretin | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(OC2=C(OC)C(OC)=C(OC)C(OC)=C12)C=3C=CC(OC)=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ULSUXBXHSYSGDT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 154 °C | CAS Common Chemistry |
| Name | Tangeretin | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 76.36000000000001 Ų | RDKit |
| LogP | 3.503000000000003 | RDKit |
| Molar Refractivity | 100.68000000000005 | RDKit |
