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Isoscopoletin
CAS: 776-86-3 | C10H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
776-86-3
Molecular Formula:
C10H8O4
Molecular Mass:
192.17 g/mol
Names and Synonyms:
Isoscopoletin
2H-1-Benzopyran-2-one, 6-hydroxy-7-methoxy-
Coumarin, 6-hydroxy-7-methoxy-
Herniarin, 6-hydroxy-
6-Hydroxy-7-methoxy-2H-1-benzopyran-2-one
Esculetin, 7-methyl ether
6-Hydroxy-7-methoxycoumarin
Isoscopoletin
7-Methoxyesculetin
Identifiers:
SMILES:
COc1cc2oc(=O)ccc2cc1O
InChI:
InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3
Key Properties
Melting Point
185 °C
CAS Common Chemistry
Density
1.37 g/cm³
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 | 192.17 g/mol | CAS Common Chemistry |
| 192.042258736 g/mol | RDKit | |
| Density | 1.37 g/cm³ | CAS Common Chemistry |
| 1.37 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C1OC=2C=C(OC)C(O)=CC2C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SYTYLPHCLSSCOJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 185 °C | CAS Common Chemistry |
| Name | Isoscopoletin | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.67 Ų | RDKit |
| LogP | 1.5071999999999997 | RDKit |
| Molar Refractivity | 50.700800000000015 | RDKit |
