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Molecule
Griseofulvin
CAS: 126-07-8 · C17H17ClO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 126-07-8
- Molecular Formula
- C17H17ClO6
- Molecular Mass
- 352.77 g/mol
Identifiers
CAS Registry Number
126-07-8
SMILES
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O
InChI Key
DDUHZTYCFQRHIY-RBHXEPJQSA-N
InChI
InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1
Names and Synonyms
- Griseofulvin Common Name
- Spiro[benzofuran-2(3H),1′-[2]cyclohexene]-3,4′-dione, 7-chloro-2′,4,6-trimethoxy-6′-methyl-, (1′S,6′R)- Synonym
- Spiro[benzofuran-2(3H),1′-[2]cyclohexene]-3,4′-dione, 7-chloro-2′,4,6-trimethoxy-6′β-methyl- Synonym
- Spiro[benzofuran-2(3H),1′-[2]cyclohexene]-3,4′-dione, 7-chloro-2′,4,6-trimethoxy-6′-methyl-, (1′S-trans)- Synonym
- (1′S,6′R)-7-Chloro-2′,4,6-trimethoxy-6′-methylspiro[benzofuran-2(3H),1′-[2]cyclohexene]-3,4′-dione Synonym
- 7-Chloro-2′,4,6-trimethoxy-6′β-methylspiro[benzofuran-2(3H),1′-[2]cyclohexene]-3,4′-dione Synonym
- Curling factor Synonym
- Fulcin Synonym
- Fulvicin Synonym
- Grifulvin Synonym
- Grisactin Synonym
- Griseofulvin Synonym
- Grisofulvin Synonym
- Grisovin Synonym
- Grysio Synonym
- Gricin Synonym
- Griseofulvin, (+)- Synonym
- Amudane Synonym
- Fulvistatin Synonym
- Neo-Fulcin Synonym
- Lamoryl Synonym
- Spirofulvin Synonym
- Likuden Synonym
- Poncyl Synonym
- Fulvinil Synonym
- (+)-Griseofulvin Synonym
- Grifulin Synonym
- Fulvina Synonym
- Xuanjing Synonym
- Grisovin FP Synonym
- Idifulvin Synonym
- Polygris Synonym
- Sporostatin Synonym
- Fulvicin U/F Synonym
- Fulvidex Synonym
- Grifulvin V Synonym
- Fulvicin P/G Synonym
- Fulvicin Bolus Synonym
- Gris-PEG Synonym
- Poncyl FP Synonym
- Grisefulin Synonym
- Griseovin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 352.77 g/mol | CAS Common Chemistry |
| 352.7700000000001 g/mol | RDKit | |
| 352.767 g/mol | chempirical lib | |
| Density | 1.45 g/cm³ | CAS Common Chemistry |
| 1.45 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C1C=C(OC)C2(OC=3C(Cl)=C(OC)C=C(OC)C3C2=O)C(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DDUHZTYCFQRHIY-RBHXEPJQSA-N | CAS Common Chemistry |
| Melting Point | 220 °C | CAS Common Chemistry |
| Name | Griseofulvin | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 71.06 Ų | RDKit |
| LogP | 2.8103000000000007 | RDKit |
| 2.8103 | RDKit | |
| 2.94 | chempirical lib | |
| Molar Refractivity | 86.12550000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4118 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 352.071365944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 352.77 g/mol; density = 1.450 g/mL. Edit any field — others recompute live.
