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Molecule
Pogostone
CAS: 23800-56-8 · C12H16O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23800-56-8
- Molecular Formula
- C12H16O4
- Molecular Mass
- 224.26 g/mol
Identifiers
CAS Registry Number
23800-56-8
SMILES
Cc1cc(O)c(C(=O)CCC(C)C)c(=O)o1
InChI Key
AJFJTORMMHWKFW-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O4/c1-7(2)4-5-9(13)11-10(14)6-8(3)16-12(11)15/h6-7,14H,4-5H2,1-3H3
Names and Synonyms
- Pogostone Common Name
- 2H-Pyran-2-one, 4-hydroxy-6-methyl-3-(4-methyl-1-oxopentyl)- Synonym
- 2H-Pyran-2-one, 4-hydroxy-6-methyl-3-(4-methylvaleryl)- Synonym
- 4-Hydroxy-6-methyl-3-(4-methyl-1-oxopentyl)-2H-pyran-2-one Synonym
- Dhelwangin Synonym
- Pogostone Synonym
- 4-Hydroxy-6-methyl-3-(4-methylpentanoyl)-2-pyrone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.26 g/mol | CAS Common Chemistry |
| 224.25599999999997 g/mol | RDKit | |
| 224.256 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=CC(O)=C1C(=O)CCC(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O4/c1-7(2)4-5-9(13)11-10(14)6-8(3)16-12(11)15/h6-7,14H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AJFJTORMMHWKFW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pogostone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 67.50999999999999 Ų | RDKit |
| 67.51 Ų | RDKit | |
| 63.6 Ų | chempirical lib | |
| LogP | 2.2727199999999996 | RDKit |
| 2.2727 | RDKit | |
| 2.21 | chempirical lib | |
| Molar Refractivity | 59.78230000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 224.104858992 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 224.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O4.
