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Molecule
Alpinetin
CAS: 36052-37-6 · C16H14O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 36052-37-6
- Molecular Formula
- C16H14O4
- Molecular Mass
- 270.28 g/mol
Identifiers
CAS Registry Number
36052-37-6
SMILES
COc1cc(O)cc2c1C(=O)C[C@@H](c1ccccc1)O2
InChI Key
QQQCWVDPMPFUGF-ZDUSSCGKSA-N
InChI
InChI=1S/C16H14O4/c1-19-14-7-11(17)8-15-16(14)12(18)9-13(20-15)10-5-3-2-4-6-10/h2-8,13,17H,9H2,1H3/t13-/m0/s1
Names and Synonyms
- Alpinetin Common Name
- 4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-5-methoxy-2-phenyl-, (2S)- Synonym
- 4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-5-methoxy-2-phenyl-, (S)- Synonym
- Alpinetin Synonym
- Flavanone, 7-hydroxy-5-methoxy- Synonym
- (2S)-2,3-Dihydro-7-hydroxy-5-methoxy-2-phenyl-4H-1-benzopyran-4-one Synonym
- 5-Methoxy-7-hydroxyflavanone Synonym
- 5-O-Methylpinocembrin Synonym
- (-)-Alpinetin Synonym
- (S)-7-Hydroxy-5-methoxy-2-phenylchroman-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.28 g/mol | CAS Common Chemistry |
| 270.284 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Alpinetin | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C(OC)=CC(O)=CC2OC(C=3C=CC=CC3)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H14O4/c1-19-14-7-11(17)8-15-16(14)12(18)9-13(20-15)10-5-3-2-4-6-10/h2-8,13,17H,9H2,1H3/t13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QQQCWVDPMPFUGF-ZDUSSCGKSA-N | CAS Common Chemistry |
| Melting Point | 223 °C | CAS Common Chemistry |
| Name | (-)-Alpinetin | CAS Common Chemistry |
| Alpinetin | CAS Common Chemistry | |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| 55.76 Ų | RDKit | |
| LogP | 3.1073000000000013 | RDKit |
| 3.1073 | RDKit | |
| Molar Refractivity | 73.41730000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1875 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 270.089208928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
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MW = 270.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H14O4.
