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Molecule
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
Identifiers
CAS Registry Number
484-12-8
SMILES
COc1ccc2ccc(=O)oc2c1CC=C(C)C
InChI Key
MBRLOUHOWLUMFF-UHFFFAOYSA-N
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
Names and Synonyms
- Osthol Synonym
- 2H-1-Benzopyran-2-one, 7-methoxy-8-(3-methyl-2-buten-1-yl)- Synonym
- Osthole Synonym
- Coumarin, 7-methoxy-8-(3-methyl-2-butenyl)- Synonym
- 2H-1-Benzopyran-2-one, 7-methoxy-8-(3-methyl-2-butenyl)- Synonym
- 7-Methoxy-8-(3-methyl-2-buten-1-yl)-2H-1-benzopyran-2-one Synonym
- 7-Methoxy-8-isopentenylcoumarin Synonym
- Osthol Synonym
- Ostole Synonym
- Ostol Synonym
- 7-Methoxy-8-(3-methyl-2-butenyl)coumarin Synonym
- 8-(3-Methyl-2-butenyl)herniarin Synonym
- NSC 31868 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.29 g/mol | CAS Common Chemistry |
| 244.28999999999994 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 |
| 35.53 Ų | chempirical lib | |
| LogP | 3.3103000000000016 | RDKit |
| 3.3103 | RDKit | |
| Molar Refractivity | 72.17100000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2667 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 244.109944372 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 244.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H16O3.
