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Molecule
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 Mass
- 260.24 g/mol
Identifiers
CAS Registry Number
82-02-0
SMILES
COc1c2occc2c(OC)c2c(=O)cc(C)oc12
InChI Key
HSMPDPBYAYSOBC-UHFFFAOYSA-N
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
Names and Synonyms
- Khellin Synonym
- 5H-Furo[3,2-g][1]benzopyran-5-one, 4,9-dimethoxy-7-methyl- Synonym
- 4,9-Dimethoxy-7-methyl-5H-furo[3,2-g][1]benzopyran-5-one Synonym
- Amicardine Synonym
- Ammipuran Synonym
- Ammivin Synonym
- Ammivisnagen Synonym
- Benecardin Synonym
- Cardio-khellin Synonym
- Corafurone Synonym
- 5,8-Dimethoxy-2-methyl-6,7-furanochromone Synonym
- 5,8-Dimethoxy-2-methyl-4′,5′-furano-6,7-chromone Synonym
- 5,8-Dimethoxy-2-methyl-4′,5′-furo-6,7-chromone Synonym
- 4,9-Dimethoxy-7-methyl-5-oxo-1,8-dioxabenz[f]indene Synonym
- 4,9-Dimethoxy-7-methyl-5-oxofuro[3,2-g][1]benzopyran Synonym
- 4,9-Dimethoxy-7-methyl-5-oxofuro[3,2-g]-1,2-chromene Synonym
- Eskel Synonym
- Kelamin Synonym
- Kelicor Synonym
- Kelicorin Synonym
- Keloid Synonym
- Khelfren Synonym
- Khelisem Synonym
- Khellin Synonym
- Khelloyd Synonym
- Lynamine Synonym
- Methafrone Synonym
- Norkel Synonym
- Simeskellina Synonym
- Vasokellina Synonym
- Visammin Synonym
- Viscardan Synonym
- Visnagalin Synonym
- Visnagen Synonym
- Benekardin Synonym
- Amikellin Synonym
- Medekellin Synonym
- Kellosal Synonym
- Ammispasmin Synonym
- Kalangin Synonym
- Gynokhellin Synonym
- Khelline I Synonym
- Coronin Synonym
- Hkelfren Synonym
- Gynokhellan Synonym
- Amicardien Synonym
- NSC 25509 Synonym
- NSC 37744 Synonym
- NSC 8519 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.24 g/mol | CAS Common Chemistry |
| 260.24499999999995 g/mol | RDKit | |
| 260.245 g/mol | RDKit | |
| 261.253 g/mol | chempirical lib | |
| Density | 1.44 g/cm³ | CAS Common Chemistry |
| 1.44 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Khellin | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(OC=2C(OC)=C3OC=CC3=C(OC)C12)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=HSMPDPBYAYSOBC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 154.5 °C (decomp) | CAS Common Chemistry |
| Name | Khellin | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 61.81 Ų | RDKit |
| LogP | 2.8648200000000017 | RDKit |
| 2.8648 | RDKit | |
| Molar Refractivity | 70.09700000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2143 | RDKit |
| Exact Mass | 260.06847348400004 g/mol | RDKit |
| Boiling Point | 180-200 °C @ 0.05 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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Quick conversion
MW = 260.24 g/mol; density = 1.440 g/mL. Edit any field — others recompute live.
