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Molecule
(-)-Pinostrobin
CAS: 480-37-5 · C16H14O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 480-37-5
- Molecular Formula
- C16H14O4
- Molecular Mass
- 270.28 g/mol
Identifiers
CAS Registry Number
480-37-5
SMILES
COc1cc(O)c2c(c1)O[C@H](c1ccccc1)CC2=O
InChI Key
ORJDDOBAOGKRJV-AWEZNQCLSA-N
InChI
InChI=1S/C16H14O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-8,14,17H,9H2,1H3/t14-/m0/s1
Names and Synonyms
- (-)-Pinostrobin Synonym
- 4H-1-Benzopyran-4-one, 2,3-dihydro-5-hydroxy-7-methoxy-2-phenyl-, (2S)- Synonym
- Flavanone, 5-hydroxy-7-methoxy- Synonym
- Pinostrobin Synonym
- 4H-1-Benzopyran-4-one, 2,3-dihydro-5-hydroxy-7-methoxy-2-phenyl-, (S)- Synonym
- (2S)-2,3-Dihydro-5-hydroxy-7-methoxy-2-phenyl-4H-1-benzopyran-4-one Synonym
- Dihydrotectochrysin Synonym
- 5-Hydroxy-7-methoxyflavanone Synonym
- (-)-Pinostrobin Synonym
- Pinocembrin 7-methyl ether Synonym
- 7-Methylpinocembrin Synonym
- Pinostrombin Synonym
- (-)-2S-Pinocembrin Synonym
- (2S)-Pinostrobin Synonym
- (2S)-5-Hydroxy-7-methoxy-2-phenyl-2,3-dihydrochromen-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 | |
| Canonical SMILES | O=C1C=2C(O)=CC(OC)=CC2OC(C=3C=CC=CC3)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H14O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-8,14,17H,9H2,1H3/t14-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ORJDDOBAOGKRJV-AWEZNQCLSA-N | CAS Common Chemistry |
| Melting Point | 110-111 °C | CAS Common Chemistry |
| Name | (-)-Pinostrobin | 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 | 55.76 Ų | RDKit |
| LogP | 3.1073000000000013 | RDKit |
| 3.1073 | RDKit | |
| Molar Refractivity | 73.41730000000003 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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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
External Resources
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MW = 270.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H14O4.
