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Molecule
Sakuranetin
CAS: 2957-21-3 · C16H14O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2957-21-3
- Molecular Formula
- C16H14O5
- Molecular Mass
- 286.28 g/mol
Identifiers
CAS Registry Number
2957-21-3
SMILES
COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O
InChI Key
DJOJDHGQRNZXQQ-AWEZNQCLSA-N
InChI
InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1
Names and Synonyms
- Sakuranetin Synonym
- 4H-1-Benzopyran-4-one, 2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-, (2S)- Synonym
- Flavanone, 4′,5-dihydroxy-7-methoxy-, (S)-(-)- Synonym
- Sakuranetin Synonym
- 4H-1-Benzopyran-4-one, 2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-, (S)- Synonym
- (2S)-2,3-Dihydro-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one Synonym
- (S)-4′,5-Dihydroxy-7-methoxyflavanone Synonym
- Naringenin 7-methyl ether Synonym
- Naringenin 7-O-methyl ether Synonym
- 7-O-Methylnaringenin Synonym
- (-)-(S)-Sakuranetin Synonym
- 5,4′-Dihydroxy-7-methoxyflavanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.28 g/mol | CAS Common Chemistry |
| 286.2830000000001 g/mol | RDKit | |
| 286.283 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sakuranetin | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C(O)=CC(OC)=CC2OC(C3=CC=C(O)C=C3)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DJOJDHGQRNZXQQ-AWEZNQCLSA-N | CAS Common Chemistry |
| Melting Point | 152 °C | CAS Common Chemistry |
| Name | Sakuranetin | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 75.99000000000001 Ų | RDKit |
| 75.99 Ų | RDKit | |
| LogP | 2.8129 | RDKit |
| Molar Refractivity | 75.08210000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1875 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 286.084123548 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 286.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H14O5.
