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(+)-Pinocembrin
CAS: 480-39-7 | C15H12O4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
480-39-7
Molecular Formula:
C15H12O4
Molecular Mass:
256.26 g/mol
Names and Synonyms:
(+)-Pinocembrin
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-phenyl-, (2S)-
Pinocembrin
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-phenyl-, (S)-
(2S)-2,3-Dihydro-5,7-dihydroxy-2-phenyl-4H-1-benzopyran-4-one
Galangin flavanone
Dihydrochrysin
5,7-Dihydroxyflavanone
NSC 279005
(+)-Pinocembrin
(+)-Pinocoembrin
(2S)-Pinocembrin
(2S)-5,7-Dihydroxy-2-phenyl-2,3-dihydrochromen-4-one
Identifiers:
SMILES:
O=C1C[C@@H](c2ccccc2)Oc2cc(O)cc(O)c21
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
Key Properties
Melting Point
202 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.26 g/mol | CAS Common Chemistry |
| 256.257 g/mol | RDKit | |
| 256.073558864 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 |
| Molar Refractivity | 68.53010000000002 | RDKit |
