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Kushenol A
CAS: 99217-63-7 | C25H28O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99217-63-7
Molecular Formula:
C25H28O5
Molecular Mass:
408.49 g/mol
Names and Synonyms:
Kushenol A
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(2-hydroxyphenyl)-8-[(2R)-5-methyl-2-(1-methylethenyl)-4-hexen-1-yl]-, (2S)-
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(2-hydroxyphenyl)-8-[5-methyl-2-(1-methylethenyl)-4-hexenyl]-, [S-(R*,S*)]-
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(2-hydroxyphenyl)-8-[(2R)-5-methyl-2-(1-methylethenyl)-4-hexenyl]-, (2S)-
(2S)-2,3-Dihydro-5,7-dihydroxy-2-(2-hydroxyphenyl)-8-[(2R)-5-methyl-2-(1-methylethenyl)-4-hexen-1-yl]-4H-1-benzopyran-4-one
(-)-Kushenol A
Kushenol A
Leachianone E
Identifiers:
SMILES:
C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccccc1O)CC2=O
InChI:
InChI=1S/C25H28O5/c1-14(2)9-10-16(15(3)4)11-18-20(27)12-21(28)24-22(29)13-23(30-25(18)24)17-7-5-6-8-19(17)26/h5-9,12,16,23,26-28H,3,10-11,13H2,1-2,4H3/t16-,23+/m1/s1
Key Properties
Melting Point
175-178 °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 | 408.49 g/mol | CAS Common Chemistry |
| 408.49400000000014 g/mol | RDKit | |
| 408.1936739959999 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=C(O)C=C(O)C(=C2OC(C=3C=CC=CC3O)C1)CC(C(=C)C)CC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C25H28O5/c1-14(2)9-10-16(15(3)4)11-18-20(27)12-21(28)24-22(29)13-23(30-25(18)24)17-7-5-6-8-19(17)26/h5-9,12,16,23,26-28H,3,10-11,13H2,1-2,4H3/t16-,23+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OGBMVWVBHWHRGD-MWTRTKDXSA-N | CAS Common Chemistry |
| Melting Point | 175-178 °C | CAS Common Chemistry |
| Name | Kushenol A | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 86.99000000000001 Ų | RDKit |
| LogP | 5.601000000000007 | RDKit |
| Molar Refractivity | 116.25090000000004 | RDKit |
