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Molecule
Bavachinin
CAS: 19879-30-2 · C21H22O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19879-30-2
- Molecular Formula
- C21H22O4
- Molecular Mass
- 338.40 g/mol
Identifiers
CAS Registry Number
19879-30-2
SMILES
COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2
InChI Key
VOCGSQHKPZSIKB-FQEVSTJZSA-N
InChI
InChI=1S/C21H22O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-10,12,20,22H,5,11H2,1-3H3/t20-/m0/s1
Names and Synonyms
- Bavachinin Common Name
- 4H-1-Benzopyran-4-one, 2,3-dihydro-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methyl-2-buten-1-yl)-, (2S)- Synonym
- Flavanone, 4′-hydroxy-7-methoxy-6-(3-methyl-2-butenyl)- Synonym
- 4H-1-Benzopyran-4-one, 2,3-dihydro-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methyl-2-butenyl)-, (S)- Synonym
- 4H-1-Benzopyran-4-one, 2,3-dihydro-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methyl-2-butenyl)-, (2S)- Synonym
- (2S)-2,3-Dihydro-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one Synonym
- Bavachinin Synonym
- 7-O-Methylbavachin Synonym
- Bavachinin A Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 338.40 g/mol | CAS Common Chemistry |
| 338.403 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=CC(=C(OC)C=C2OC(C3=CC=C(O)C=C3)C1)CC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H22O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-10,12,20,22H,5,11H2,1-3H3/t20-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VOCGSQHKPZSIKB-FQEVSTJZSA-N | CAS Common Chemistry |
| Melting Point | 154-155 °C @ Solvent: Acetone, Hexane | CAS Common Chemistry |
| Name | Bavachinin | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| 55.76 Ų | RDKit | |
| LogP | 4.616000000000005 | RDKit |
| 4.616 | RDKit | |
| Molar Refractivity | 96.55230000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 338.15180918399994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 338.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H22O4.
