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Molecule
Eupatilin
CAS: 22368-21-4 · C18H16O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 22368-21-4
- Molecular Formula
- C18H16O7
- Molecular Mass
- 344.32 g/mol
Identifiers
CAS Registry Number
22368-21-4
SMILES
COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1OC
InChI Key
DRRWBCNQOKKKOL-UHFFFAOYSA-N
InChI
InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3
Names and Synonyms
- Eupatilin Common Name
- 4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxy- Synonym
- Flavone, 5,7-dihydroxy-3′,4′,6-trimethoxy- Synonym
- 2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-1-benzopyran-4-one Synonym
- Eupatilin Synonym
- 5,7-Dihydroxy-3′,4′,6-trimethoxyflavone Synonym
- NSC 122413 Synonym
- Stillen Synonym
- 5,7-Dihydroxy-6,3′,4′-trimethoxyflavone Synonym
- 2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 344.32 g/mol | CAS Common Chemistry |
| 344.3190000000001 g/mol | RDKit | |
| 344.319 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(OC2=CC(O)=C(OC)C(O)=C12)C=3C=CC(OC)=C(OC)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DRRWBCNQOKKKOL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 236-238 °C | CAS Common Chemistry |
| Name | Eupatilin | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 98.36000000000001 Ų | RDKit |
| 98.36 Ų | RDKit | |
| 94.45 Ų | chempirical lib | |
| LogP | 2.897000000000001 | RDKit |
| 2.897 | RDKit | |
| Molar Refractivity | 90.90560000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 344.089602852 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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 = 344.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H16O7.
