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Molecule
3-(2,2-Dimethyl-2H-1-Benzopyran-6-Yl)-7-Hydroxy-4H-1-Benzopyran-4-One
CAS: 53947-92-5 · C20H16O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53947-92-5
- Molecular Formula
- C20H16O4
- Molecular Mass
- 320.34 g/mol
Identifiers
CAS Registry Number
53947-92-5
SMILES
CC1(C)C=Cc2cc(-c3coc4cc(O)ccc4c3=O)ccc2O1
InChI Key
PWAACAMQKVIVPZ-UHFFFAOYSA-N
InChI
InChI=1S/C20H16O4/c1-20(2)8-7-13-9-12(3-6-17(13)24-20)16-11-23-18-10-14(21)4-5-15(18)19(16)22/h3-11,21H,1-2H3
Names and Synonyms
- 3-(2,2-Dimethyl-2H-1-Benzopyran-6-Yl)-7-Hydroxy-4H-1-Benzopyran-4-One Synonym
- 4H-1-Benzopyran-4-one, 3-(2,2-dimethyl-2H-1-benzopyran-6-yl)-7-hydroxy- Synonym
- 3-(2,2-Dimethyl-2H-1-benzopyran-6-yl)-7-hydroxy-4H-1-benzopyran-4-one Synonym
- Corylin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 320.34 g/mol | CAS Common Chemistry |
| 320.34400000000005 g/mol | RDKit | |
| 320.344 g/mol | RDKit | |
| 350.259 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C(=COC2=CC(O)=CC=C21)C=3C=CC=4OC(C=CC4C3)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H16O4/c1-20(2)8-7-13-9-12(3-6-17(13)24-20)16-11-23-18-10-14(21)4-5-15(18)19(16)22/h3-11,21H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PWAACAMQKVIVPZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 238-239 °C @ Solvent: Acetone, Hexane | CAS Common Chemistry |
| Name | 3-(2,2-Dimethyl-2H-1-benzopyran-6-yl)-7-hydroxy-4H-1-benzopyran-4-one | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 59.67 Ų | RDKit |
| LogP | 4.349800000000004 | RDKit |
| 4.3498 | RDKit | |
| Molar Refractivity | 93.32580000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.15 | RDKit |
| 0.16 | chempirical lib | |
| Exact Mass | 320.10485899199995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 320.34 g/mol. Edit any field — others recompute live.
