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Isosinensetin
CAS: 17290-70-9 | C20H20O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17290-70-9
Molecular Formula:
C20H20O7
Molecular Mass:
372.37 g/mol
Names and Synonyms:
Isosinensetin
4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxy-
Flavone, 3′,4′,5,7,8-pentamethoxy-
2-(3,4-Dimethoxyphenyl)-5,7,8-trimethoxy-4H-1-benzopyran-4-one
Isosinensetin
3′,4′,5,7,8-Pentamethoxyflavone
5,7,8,3′,4′-Pentamethoxyflavone
6-Demethoxynobiletin
2-(3,4-Dimethoxyphenyl)-5,7,8-trimethoxy-4H-chromen-4-one
2-(3,4-Dimethoxyphenyl)-5,7,8-trimethoxychromen-4-one
Identifiers:
SMILES:
COc1ccc(-c2cc(=O)c3c(OC)cc(OC)c(OC)c3o2)cc1OC
InChI:
InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(24-3)10-17(25-4)19(26-5)20(18)27-14/h6-10H,1-5H3
Key Properties
Melting Point
198-199 °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 |
| 372.37300000000016 g/mol | RDKit | |
| 372.1209029799999 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(OC=2C(OC)=C(OC)C=C(OC)C12)C=3C=CC(OC)=C(OC)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(24-3)10-17(25-4)19(26-5)20(18)27-14/h6-10H,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UYCWETIUOAGWIL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 198-199 °C | CAS Common Chemistry |
| Name | Isosinensetin | 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 |
