Back to Search
Molecule
Desogestrel
CAS: 54024-22-5 · C22H30O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 54024-22-5
- Molecular Formula
- C22H30O
- Molecular Mass
- 310.48 g/mol
Identifiers
CAS Registry Number
54024-22-5
SMILES
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3C(=C)C[C@@]21CC
InChI Key
RPLCPCMSCLEKRS-BPIQYHPVSA-N
InChI
InChI=1S/C22H30O/c1-4-21-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(21)12-13-22(21,23)5-2/h2,8,17-20,23H,3-4,6-7,9-14H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1
Names and Synonyms
- Desogestrel Common Name
- 18,19-Dinorpregn-4-en-20-yn-17-ol, 13-ethyl-11-methylene-, (17α)- Synonym
- (17α)-13-Ethyl-11-methylene-18,19-dinorpregn-4-en-20-yn-17-ol Synonym
- 17-Ethynyl-18-methyl-11-methyleneestr-4-en-17β-ol Synonym
- Org 2969 Synonym
- 13-Ethyl-11-methylene-18,19-dinor-17α-4-pregnen-20-yn-17-ol Synonym
- Desogestrel Synonym
- Cerazette Synonym
- Dicromil Synonym
- Cyclosa Synonym
- Marvelon 150/320 Synonym
- (+)-Desogestrel Synonym
- (+)-13β-Ethyl-17α-ethynyl-11-methylenegon-4-en-17β-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 310.48 g/mol | CAS Common Chemistry |
| 310.48100000000005 g/mol | RDKit | |
| 310.481 g/mol | RDKit | |
| Canonical SMILES | C#CC1(O)CCC2C3CCC4=CCCCC4C3C(=C)CC21CC | CAS Common Chemistry |
| InChI | InChI=1S/C22H30O/c1-4-21-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(21)12-13-22(21,23)5-2/h2,8,17-20,23H,3-4,6-7,9-14H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RPLCPCMSCLEKRS-BPIQYHPVSA-N | CAS Common Chemistry |
| Melting Point | 109-110 °C | CAS Common Chemistry |
| Name | Desogestrel | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 4.869700000000004 | RDKit |
| 4.8697 | RDKit | |
| Molar Refractivity | 94.62580000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 310.22966558 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 310.48 g/mol. Edit any field — others recompute live.
