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3′-Hydroxy-4′,5,6,7,8-Pentamethoxyflavone
CAS: 112448-39-2 | C20H20O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112448-39-2
Molecular Formula:
C20H20O8
Molecular Mass:
388.37 g/mol
Names and Synonyms:
3′-Hydroxy-4′,5,6,7,8-Pentamethoxyflavone
4H-1-Benzopyran-4-one, 2-(3-hydroxy-4-methoxyphenyl)-5,6,7,8-tetramethoxy-
2-(3-Hydroxy-4-methoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one
3′-Hydroxy-4′,5,6,7,8-pentamethoxyflavone
3′-Demethylnobiletin
2-(3-Hydroxy-4-methoxyphenyl)-5,6,7,8-tetramethoxychromen-4-one
Identifiers:
SMILES:
COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1O
InChI:
InChI=1S/C20H20O8/c1-23-13-7-6-10(8-11(13)21)14-9-12(22)15-16(24-2)18(25-3)20(27-5)19(26-4)17(15)28-14/h6-9,21H,1-5H3
Key Properties
Melting Point
170-171 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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4
3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 388.37 g/mol | CAS Common Chemistry |
| 388.3720000000001 g/mol | RDKit | |
| 388.11581759999996 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(OC=2C(OC)=C(OC)C(OC)=C(OC)C12)C=3C=CC(OC)=C(O)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C20H20O8/c1-23-13-7-6-10(8-11(13)21)14-9-12(22)15-16(24-2)18(25-3)20(27-5)19(26-4)17(15)28-14/h6-9,21H,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XFYYZBJXMSDKCV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170-171 °C | CAS Common Chemistry |
| Name | 3′-Hydroxy-4′,5,6,7,8-pentamethoxyflavone | 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 |
| LogP | 3.208600000000003 | RDKit |
| Molar Refractivity | 102.34480000000005 | RDKit |
