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Molecule
Visnagin
CAS: 82-57-5 · C13H10O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 82-57-5
- Molecular Formula
- C13H10O4
- Molecular Mass
- 230.22 g/mol
Identifiers
CAS Registry Number
82-57-5
SMILES
COc1c2ccoc2cc2oc(C)cc(=O)c12
InChI Key
NZVQLVGOZRELTG-UHFFFAOYSA-N
InChI
InChI=1S/C13H10O4/c1-7-5-9(14)12-11(17-7)6-10-8(3-4-16-10)13(12)15-2/h3-6H,1-2H3
Names and Synonyms
- Visnagin Synonym
- 5H-Furo[3,2-g][1]benzopyran-5-one, 4-methoxy-7-methyl- Synonym
- Visnagin Synonym
- 4-Methoxy-7-methyl-5H-furo[3,2-g][1]benzopyran-5-one Synonym
- Desmethoxykhellin Synonym
- 5-Methoxy-2-methyl-6,7-furanochrome Synonym
- 5-Methoxy-2-methylfuranochromone Synonym
- Visnagidin Synonym
- Visnagine Synonym
- NSC 100593 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.22 g/mol | CAS Common Chemistry |
| 230.21899999999994 g/mol | RDKit | |
| 230.219 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Visnagin | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(OC=2C=C3OC=CC3=C(OC)C12)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H10O4/c1-7-5-9(14)12-11(17-7)6-10-8(3-4-16-10)13(12)15-2/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NZVQLVGOZRELTG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 144.5 °C | CAS Common Chemistry |
| Name | Visnagin | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 52.580000000000005 Ų | RDKit |
| 52.58 Ų | RDKit | |
| LogP | 2.8562200000000013 | RDKit |
| 2.8562 | RDKit | |
| Molar Refractivity | 63.545000000000016 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1538 | RDKit |
| Exact Mass | 230.0579088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 230.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H10O4.
