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Molecule
Isobavachin
CAS: 31524-62-6 · C20H20O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 31524-62-6
- Molecular Formula
- C20H20O4
- Molecular Mass
- 324.38 g/mol
Identifiers
CAS Registry Number
31524-62-6
SMILES
CC(C)=CCc1c(O)ccc2c1O[C@H](c1ccc(O)cc1)CC2=O
InChI Key
KYFBXCHUXFKMGQ-IBGZPJMESA-N
InChI
InChI=1S/C20H20O4/c1-12(2)3-8-15-17(22)10-9-16-18(23)11-19(24-20(15)16)13-4-6-14(21)7-5-13/h3-7,9-10,19,21-22H,8,11H2,1-2H3/t19-/m0/s1
Names and Synonyms
- Isobavachin Common Name
- 4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-8-(3-methyl-2-buten-1-yl)-, (2S)- Synonym
- 4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-8-(3-methyl-2-butenyl)-, (S)- Synonym
- Flavanone, 4′,7-dihydro-8-(3-methyl-2-butenyl)- Synonym
- 4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-8-(3-methyl-2-butenyl)-, (2S)- Synonym
- (2S)-2,3-Dihydro-7-hydroxy-2-(4-hydroxyphenyl)-8-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one Synonym
- Isobavachin Synonym
- (2S)-7-Hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 324.38 g/mol | CAS Common Chemistry |
| 324.3760000000001 g/mol | RDKit | |
| 324.376 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)3-8-15-17(22)10-9-16-18(23)11-19(24-20(15)16)13-4-6-14(21)7-5-13/h3-7,9-10,19,21-22H,8,11H2,1-2H3/t19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KYFBXCHUXFKMGQ-IBGZPJMESA-N | CAS Common Chemistry |
| Melting Point | 187-188 °C | CAS Common Chemistry |
| Name | Isobavachin | 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 |
| 66.76 Ų | RDKit | |
| LogP | 4.313000000000002 | RDKit |
| 4.313 | RDKit | |
| Molar Refractivity | 91.66510000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 324.13615911999995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 324.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H20O4.
