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Isosakuranetin
CAS: 480-43-3 | C16H14O5
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
480-43-3
Molecular Formula:
C16H14O5
Molecular Mass:
286.28 g/mol
Names and Synonyms:
Isosakuranetin
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-methoxyphenyl)-, (2S)-
Flavanone, 5,7-dihydroxy-4′-methoxy-
Isosakuranetin
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-methoxyphenyl)-, (S)-
(2S)-2,3-Dihydro-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one
Citrifoliol
Naringenin-4′-methyl ether
4′-Methylnaringenin
Ponciretin
5,7-Dihydroxy-4′-methoxyflavanone
(S)-Isosakuranetin
Isosakuranetine
(2S)-5,7-Dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
Identifiers:
SMILES:
COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1
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
Key Properties
Melting Point
192-193 °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 | 286.28 g/mol | CAS Common Chemistry |
| 286.283 g/mol | RDKit | |
| 286.08412354800004 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 |
| LogP | 2.812900000000001 | RDKit |
| Molar Refractivity | 75.08210000000003 | RDKit |
