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Pogostone
CAS: 23800-56-8 | C12H16O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23800-56-8
Molecular Formula:
C12H16O4
Molecular Mass:
224.26 g/mol
Names and Synonyms:
Pogostone
2H-Pyran-2-one, 4-hydroxy-6-methyl-3-(4-methyl-1-oxopentyl)-
2H-Pyran-2-one, 4-hydroxy-6-methyl-3-(4-methylvaleryl)-
4-Hydroxy-6-methyl-3-(4-methyl-1-oxopentyl)-2H-pyran-2-one
Dhelwangin
Pogostone
4-Hydroxy-6-methyl-3-(4-methylpentanoyl)-2-pyrone
Identifiers:
SMILES:
Cc1cc(O)c(C(=O)CCC(C)C)c(=O)o1
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
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 | 224.26 g/mol | CAS Common Chemistry |
| 224.25599999999997 g/mol | RDKit | |
| 224.104858992 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 |
| LogP | 2.2727199999999996 | RDKit |
| Molar Refractivity | 59.78230000000003 | RDKit |
