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Molecule
Isosinensetin
CAS: 17290-70-9 · C20H20O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17290-70-9
- Molecular Formula
- C20H20O7
- Molecular Mass
- 372.37 g/mol
Identifiers
CAS Registry Number
17290-70-9
SMILES
COc1ccc(-c2cc(=O)c3c(OC)cc(OC)c(OC)c3o2)cc1OC
InChI Key
UYCWETIUOAGWIL-UHFFFAOYSA-N
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
Names and Synonyms
- Isosinensetin Synonym
- 4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxy- Synonym
- Flavone, 3′,4′,5,7,8-pentamethoxy- Synonym
- 2-(3,4-Dimethoxyphenyl)-5,7,8-trimethoxy-4H-1-benzopyran-4-one Synonym
- Isosinensetin Synonym
- 3′,4′,5,7,8-Pentamethoxyflavone Synonym
- 5,7,8,3′,4′-Pentamethoxyflavone Synonym
- 6-Demethoxynobiletin Synonym
- 2-(3,4-Dimethoxyphenyl)-5,7,8-trimethoxy-4H-chromen-4-one Synonym
- 2-(3,4-Dimethoxyphenyl)-5,7,8-trimethoxychromen-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 372.37 g/mol | CAS Common Chemistry |
| 372.37300000000016 g/mol | RDKit | |
| 372.373 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 |
| 76.36 Ų | RDKit | |
| 72.45 Ų | chempirical lib | |
| LogP | 3.503000000000003 | RDKit |
| 3.503 | RDKit | |
| Molar Refractivity | 100.68000000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 372.1209029799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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40
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.
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MW = 372.37 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H20O7.
