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Visnagin
CAS: 82-57-5 | C13H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
82-57-5
Molecular Formula:
C13H10O4
Molecular Mass:
230.22 g/mol
Names and Synonyms:
Visnagin
5H-Furo[3,2-g][1]benzopyran-5-one, 4-methoxy-7-methyl-
Visnagin
4-Methoxy-7-methyl-5H-furo[3,2-g][1]benzopyran-5-one
Desmethoxykhellin
5-Methoxy-2-methyl-6,7-furanochrome
5-Methoxy-2-methylfuranochromone
Visnagidin
Visnagine
NSC 100593
Identifiers:
SMILES:
COc1c2ccoc2cc2oc(C)cc(=O)c12
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
Key Properties
Melting Point
144.5 °C
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 | 230.22 g/mol | CAS Common Chemistry |
| 230.21899999999994 g/mol | RDKit | |
| 230.0579088 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 |
| LogP | 2.8562200000000013 | RDKit |
| Molar Refractivity | 63.545000000000016 | RDKit |
