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Khellin
CAS: 82-02-0 | C14H12O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
82-02-0
Molecular Formula:
C14H12O5
Molecular Weight:
260.24499999999995 g/mol
Names and Synonyms:
Khellin
5H-Furo[3,2-g][1]benzopyran-5-one, 4,9-dimethoxy-7-methyl-
4,9-Dimethoxy-7-methyl-5H-furo[3,2-g][1]benzopyran-5-one
Amicardine
Ammipuran
Ammivin
Ammivisnagen
Benecardin
Cardio-khellin
Corafurone
5,8-Dimethoxy-2-methyl-6,7-furanochromone
5,8-Dimethoxy-2-methyl-4′,5′-furano-6,7-chromone
5,8-Dimethoxy-2-methyl-4′,5′-furo-6,7-chromone
4,9-Dimethoxy-7-methyl-5-oxo-1,8-dioxabenz[f]indene
4,9-Dimethoxy-7-methyl-5-oxofuro[3,2-g][1]benzopyran
4,9-Dimethoxy-7-methyl-5-oxofuro[3,2-g]-1,2-chromene
Eskel
Kelamin
Kelicor
Kelicorin
Keloid
Khelfren
Khelisem
Khellin
Khelloyd
Lynamine
Methafrone
Norkel
Simeskellina
Vasokellina
Visammin
Viscardan
Visnagalin
Visnagen
Benekardin
Amikellin
Medekellin
Kellosal
Ammispasmin
Kalangin
Gynokhellin
Khelline I
Coronin
Hkelfren
Gynokhellan
Amicardien
NSC 25509
NSC 37744
NSC 8519
Identifiers:
SMILES:
COc1c2occc2c(OC)c2c(=O)cc(C)oc12
InChI:
InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3
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 |
|---|---|---|
| cas-density | 1.44 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=HSMPDPBYAYSOBC-UHFFFAOYSA-N None | Legacy Database |
| molecular_mass | 260.24 g/mol | Legacy Database |
| density | 1.44 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Khellin None | Legacy Database |
| cas-boiling-point | 180-200 °C @ Press: 0.05 Torr None | Legacy Database |
| cas-canonical-smile | O=C1C=C(OC=2C(OC)=C3OC=CC3=C(OC)C12)C None | Legacy Database |
| cas-melting-point | 154.5 °C (decomp) None | Legacy Database |
| cas-name | Khellin None | Legacy Database |
| wikipedia-name | Khellin None | Legacy Database |
| LogP | 2.8648200000000017 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 260.24499999999995 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 260.06847348400004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 19 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 3 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 61.81 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 70.09700000000002 | RDKit |
