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Molecule
Isosakuranetin
CAS: 480-43-3 · C16H14O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 480-43-3
- Molecular Formula
- C16H14O5
- Molecular Mass
- 286.28 g/mol
Identifiers
CAS Registry Number
480-43-3
SMILES
COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1
InChI Key
HMUJXQRRKBLVOO-AWEZNQCLSA-N
InChI
InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1
Names and Synonyms
- Isosakuranetin Synonym
- 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-methoxyphenyl)-, (2S)- Synonym
- Flavanone, 5,7-dihydroxy-4′-methoxy- Synonym
- Isosakuranetin Synonym
- 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-methoxyphenyl)-, (S)- Synonym
- (2S)-2,3-Dihydro-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one Synonym
- Citrifoliol Synonym
- Naringenin-4′-methyl ether Synonym
- 4′-Methylnaringenin Synonym
- Ponciretin Synonym
- 5,7-Dihydroxy-4′-methoxyflavanone Synonym
- (S)-Isosakuranetin Synonym
- Isosakuranetine Synonym
- (2S)-5,7-Dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.28 g/mol | CAS Common Chemistry |
| 286.283 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isosakuranetin | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(OC)C=C3)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HMUJXQRRKBLVOO-AWEZNQCLSA-N | CAS Common Chemistry |
| Melting Point | 192-193 °C | CAS Common Chemistry |
| Name | Isosakuranetin | 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 | 2.812900000000001 | RDKit |
| 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 | 286.08412354800004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 286.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H14O5.
