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Molecule
(+)-Pinocembrin
CAS: 480-39-7 · C15H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 480-39-7
- Molecular Formula
- C15H12O4
- Molecular Mass
- 256.26 g/mol
Identifiers
CAS Registry Number
480-39-7
SMILES
O=C1C[C@@H](c2ccccc2)Oc2cc(O)cc(O)c21
InChI Key
URFCJEUYXNAHFI-ZDUSSCGKSA-N
InChI
InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m0/s1
Names and Synonyms
- (+)-Pinocembrin Synonym
- 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-phenyl-, (2S)- Synonym
- Pinocembrin Synonym
- 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-phenyl-, (S)- Synonym
- (2S)-2,3-Dihydro-5,7-dihydroxy-2-phenyl-4H-1-benzopyran-4-one Synonym
- Galangin flavanone Synonym
- Dihydrochrysin Synonym
- 5,7-Dihydroxyflavanone Synonym
- NSC 279005 Synonym
- (+)-Pinocembrin Synonym
- (+)-Pinocoembrin Synonym
- (2S)-Pinocembrin Synonym
- (2S)-5,7-Dihydroxy-2-phenyl-2,3-dihydrochromen-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.26 g/mol | CAS Common Chemistry |
| 256.257 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C(O)=CC(O)=CC2OC(C=3C=CC=CC3)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=URFCJEUYXNAHFI-ZDUSSCGKSA-N | CAS Common Chemistry |
| Melting Point | 202 °C | CAS Common Chemistry |
| Name | (+)-Pinocembrin | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 2.804300000000002 | RDKit |
| 2.8043 | RDKit | |
| Molar Refractivity | 68.53010000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 256.073558864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 256.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H12O4.
