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Griseofulvin
CAS: 126-07-8 | C17H17ClO6
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
126-07-8
Molecular Formula:
C17H17ClO6
Molecular Mass:
352.77 g/mol
Names and Synonyms:
Griseofulvin
Spiro[benzofuran-2(3H),1′-[2]cyclohexene]-3,4′-dione, 7-chloro-2′,4,6-trimethoxy-6′-methyl-, (1′S,6′R)-
Spiro[benzofuran-2(3H),1′-[2]cyclohexene]-3,4′-dione, 7-chloro-2′,4,6-trimethoxy-6′β-methyl-
Spiro[benzofuran-2(3H),1′-[2]cyclohexene]-3,4′-dione, 7-chloro-2′,4,6-trimethoxy-6′-methyl-, (1′S-trans)-
(1′S,6′R)-7-Chloro-2′,4,6-trimethoxy-6′-methylspiro[benzofuran-2(3H),1′-[2]cyclohexene]-3,4′-dione
7-Chloro-2′,4,6-trimethoxy-6′β-methylspiro[benzofuran-2(3H),1′-[2]cyclohexene]-3,4′-dione
Curling factor
Fulcin
Fulvicin
Grifulvin
Grisactin
Griseofulvin
Grisofulvin
Grisovin
Grysio
Gricin
Griseofulvin, (+)-
Amudane
Fulvistatin
Neo-Fulcin
Lamoryl
Spirofulvin
Likuden
Poncyl
Fulvinil
(+)-Griseofulvin
Grifulin
Fulvina
Xuanjing
Grisovin FP
Idifulvin
Polygris
Sporostatin
Fulvicin U/F
Fulvidex
Grifulvin V
Fulvicin P/G
Fulvicin Bolus
Gris-PEG
Poncyl FP
Grisefulin
Griseovin
Identifiers:
SMILES:
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O
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
Key Properties
Melting Point
220 °C
CAS Common Chemistry
Density
1.45 g/cm³
CAS Common Chemistry
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 | 352.77 g/mol | CAS Common Chemistry |
| 352.7700000000001 g/mol | RDKit | |
| 352.071365944 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 86.12550000000006 | RDKit |
