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Molecule
Nobiletin
CAS: 478-01-3 · C21H22O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 478-01-3
- Molecular Formula
- C21H22O8
- Molecular Mass
- 402.40 g/mol
Identifiers
CAS Registry Number
478-01-3
SMILES
COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1OC
InChI Key
MRIAQLRQZPPODS-UHFFFAOYSA-N
InChI
InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3
Names and Synonyms
- Nobiletin Synonym
- 4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy- Synonym
- Flavone, 3′,4′,5,6,7,8-hexamethoxy- Synonym
- Nobiletin Synonym
- 2-(3,4-Dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one Synonym
- 5,6,7,8,3′,4′-Hexamethoxyflavone Synonym
- 3′,4′,5,6,7,8-Hexamethoxyflavone Synonym
- NSC 618903 Synonym
- NSC 76751 Synonym
- PMF 90 Synonym
- 2-(3,4-Dimethoxyphenyl)-5,6,7,8-tetramethoxychromen-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 402.40 g/mol | CAS Common Chemistry |
| 402.39900000000017 g/mol | RDKit | |
| 402.399 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Nobiletin | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(OC2=C(OC)C(OC)=C(OC)C(OC)=C12)C=3C=CC(OC)=C(OC)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MRIAQLRQZPPODS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 136.5-137.5 °C | CAS Common Chemistry |
| Name | Nobiletin | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 85.59000000000002 Ų | RDKit |
| 85.59 Ų | RDKit | |
| 81.68 Ų | chempirical lib | |
| LogP | 3.5116000000000023 | RDKit |
| 3.5116 | RDKit | |
| Molar Refractivity | 107.23200000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 402.13146766399996 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.
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MW = 402.40 g/mol. Edit any field — others recompute live.
