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Molecule
5-Demethylnobiletin
CAS: 2174-59-6 · C20H20O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2174-59-6
- Molecular Formula
- C20H20O8
- Molecular Mass
- 388.37 g/mol
Identifiers
CAS Registry Number
2174-59-6
SMILES
COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1OC
InChI Key
DOFJNFPSMUCECH-UHFFFAOYSA-N
InChI
InChI=1S/C20H20O8/c1-23-12-7-6-10(8-14(12)24-2)13-9-11(21)15-16(22)18(25-3)20(27-5)19(26-4)17(15)28-13/h6-9,22H,1-5H3
Names and Synonyms
- 5-Demethylnobiletin Synonym
- 4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5-hydroxy-6,7,8-trimethoxy- Synonym
- Flavone, 5-hydroxy-3′,4′,6,7,8-pentamethoxy- Synonym
- 2-(3,4-Dimethoxyphenyl)-5-hydroxy-6,7,8-trimethoxy-4H-1-benzopyran-4-one Synonym
- 5-O-Demethylnobiletin Synonym
- 5-Hydroxy-6,7,8,3′,4′-pentamethoxyflavone Synonym
- 5-Hydroxy-3′,4′,6,7,8-pentamethoxyflavone Synonym
- 5-O-Desmethylnobiletin Synonym
- 5-Desmethylnobiletin Synonym
- 5-Demethylnobiletin Synonym
- NSC 618927 Synonym
- 2-(3,4-Dimethoxyphenyl)-5-hydroxy-6,7,8-trimethoxychromen-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 388.37 g/mol | CAS Common Chemistry |
| 388.3720000000002 g/mol | RDKit | |
| 388.372 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(OC2=C(OC)C(OC)=C(OC)C(O)=C12)C=3C=CC(OC)=C(OC)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C20H20O8/c1-23-12-7-6-10(8-14(12)24-2)13-9-11(21)15-16(22)18(25-3)20(27-5)19(26-4)17(15)28-13/h6-9,22H,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DOFJNFPSMUCECH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145 °C | CAS Common Chemistry |
| Name | 5-Demethylnobiletin | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 96.59000000000002 Ų | RDKit |
| 96.59 Ų | RDKit | |
| 92.68 Ų | chempirical lib | |
| LogP | 3.2086000000000023 | RDKit |
| 3.2086 | RDKit | |
| Molar Refractivity | 102.34480000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 388.11581759999996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 388.37 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H20O8.
