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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 Weight:
352.7700000000001 g/mol
Names and Synonyms:
Griseofulvin
Griseovin
Grisefulin
Poncyl FP
Gris-PEG
Fulvicin Bolus
Fulvicin P/G
Grifulvin V
Fulvidex
Fulvicin U/F
Sporostatin
Polygris
Idifulvin
Grisovin FP
Xuanjing
Fulvina
Grifulin
(+)-Griseofulvin
Fulvinil
Poncyl
Likuden
Spirofulvin
Lamoryl
Neo-Fulcin
Fulvistatin
Amudane
Griseofulvin, (+)-
Gricin
Grysio
Grisovin
Grisofulvin
Griseofulvin
Grisactin
Grifulvin
Fulvicin
Fulcin
Curling factor
7-Chloro-2′,4,6-trimethoxy-6′β-methylspiro[benzofuran-2(3H),1′-[2]cyclohexene]-3,4′-dione
(1′S,6′R)-7-Chloro-2′,4,6-trimethoxy-6′-methylspiro[benzofuran-2(3H),1′-[2]cyclohexene]-3,4′-dione
Spiro[benzofuran-2(3H),1′-[2]cyclohexene]-3,4′-dione, 7-chloro-2′,4,6-trimethoxy-6′-methyl-, (1′S-trans)-
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,6′R)-
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
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 352.77 g/mol | Legacy Database |
| density | 1.45 g/cm³ | Legacy Database |
| cas-canonical-smile | O=C1C=C(OC)C2(OC=3C(Cl)=C(OC)C=C(OC)C3C2=O)C(C)C1 None | Legacy Database |
| cas-density | 1.45 g/cm3 None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=DDUHZTYCFQRHIY-RBHXEPJQSA-N None | Legacy Database |
| cas-melting-point | 220 °C None | Legacy Database |
| cas-name | Griseofulvin None | Legacy Database |
| LogP | 2.8103000000000007 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 352.7700000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 352.071365944 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 24 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 6 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 71.06 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 86.12550000000006 | RDKit |
