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Osthol
CAS: 484-12-8 | C15H16O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
484-12-8
Molecular Formula:
C15H16O3
Molecular Mass:
244.29 g/mol
Names and Synonyms:
Osthol
2H-1-Benzopyran-2-one, 7-methoxy-8-(3-methyl-2-buten-1-yl)-
Osthole
Coumarin, 7-methoxy-8-(3-methyl-2-butenyl)-
2H-1-Benzopyran-2-one, 7-methoxy-8-(3-methyl-2-butenyl)-
7-Methoxy-8-(3-methyl-2-buten-1-yl)-2H-1-benzopyran-2-one
7-Methoxy-8-isopentenylcoumarin
Osthol
Ostole
Ostol
7-Methoxy-8-(3-methyl-2-butenyl)coumarin
8-(3-Methyl-2-butenyl)herniarin
NSC 31868
Identifiers:
SMILES:
COc1ccc2ccc(=O)oc2c1CC=C(C)C
InChI:
InChI=1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3H3
Key Properties
Melting Point
83.5 °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 | 244.29 g/mol | CAS Common Chemistry |
| 244.28999999999994 g/mol | RDKit | |
| 244.109944372 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Osthol | CAS Common Chemistry |
| Canonical SMILES | O=C1OC2=C(C=C1)C=CC(OC)=C2CC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MBRLOUHOWLUMFF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83.5 °C | CAS Common Chemistry |
| Name | Osthol | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 39.44 Ų | RDKit |
| LogP | 3.3103000000000016 | RDKit |
| Molar Refractivity | 72.17100000000003 | RDKit |
