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Molecule
(-)-Farrerol
CAS: 24211-30-1 · C17H16O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24211-30-1
- Molecular Formula
- C17H16O5
- Molecular Mass
- 300.31 g/mol
Identifiers
CAS Registry Number
24211-30-1
SMILES
Cc1c(O)c(C)c2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2
InChI Key
DYHOLQACRGJEHX-ZDUSSCGKSA-N
InChI
InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-3-5-11(18)6-4-10/h3-6,13,18,20-21H,7H2,1-2H3/t13-/m0/s1
Names and Synonyms
- (-)-Farrerol Synonym
- 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-, (2S)- Synonym
- Flavanone, 4′,5,7-trihydroxy-6,8-dimethyl-, (-)- Synonym
- Farrerol Synonym
- 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-, (S)- Synonym
- (2S)-2,3-Dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-4H-1-benzopyran-4-one Synonym
- (-)-Farrerol Synonym
- (2S)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.31 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C(O)=C(C(O)=C(C2OC(C3=CC=C(O)C=C3)C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-3-5-11(18)6-4-10/h3-6,13,18,20-21H,7H2,1-2H3/t13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DYHOLQACRGJEHX-ZDUSSCGKSA-N | CAS Common Chemistry |
| Melting Point | 212-220 °C | CAS Common Chemistry |
| Name | (-)-Farrerol | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 86.99000000000001 Ų | RDKit |
| 86.99 Ų | RDKit | |
| LogP | 3.1267400000000016 | RDKit |
| 3.1267 | RDKit | |
| Molar Refractivity | 79.66890000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 300.099773612 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
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MW = 300.31 g/mol. Edit any field — others recompute live.
