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Bavachin
CAS: 19879-32-4 | C20H20O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19879-32-4
Molecular Formula:
C20H20O4
Molecular Mass:
324.38 g/mol
Names and Synonyms:
Bavachin
4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methyl-2-butenyl)-, (2S)-
Flavanone, 4′,7-dihydroxy-6-(3-methyl-2-butenyl)-
4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methyl-2-butenyl)-, (S)-
(2S)-2,3-Dihydro-7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one
Bavachin
Corylifolin
Corylifolin (flavonoid)
(2S)-7-Hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Identifiers:
SMILES:
CC(C)=CCc1cc2c(cc1O)O[C@H](c1ccc(O)cc1)CC2=O
InChI:
InChI=1S/C20H20O4/c1-12(2)3-4-14-9-16-18(23)11-19(24-20(16)10-17(14)22)13-5-7-15(21)8-6-13/h3,5-10,19,21-22H,4,11H2,1-2H3/t19-/m0/s1
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 | 324.38 g/mol | CAS Common Chemistry |
| 324.3760000000001 g/mol | RDKit | |
| 324.13615911999995 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=CC(=C(O)C=C2OC(C3=CC=C(O)C=C3)C1)CC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H20O4/c1-12(2)3-4-14-9-16-18(23)11-19(24-20(16)10-17(14)22)13-5-7-15(21)8-6-13/h3,5-10,19,21-22H,4,11H2,1-2H3/t19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OAUREGNZECGNQS-IBGZPJMESA-N | CAS Common Chemistry |
| Name | Bavachin | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 66.75999999999999 Ų | RDKit |
| LogP | 4.313000000000002 | RDKit |
| Molar Refractivity | 91.66510000000005 | RDKit |
