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Molecule
Diflorasone Diacetate
CAS: 33564-31-7 · C26H32F2O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 33564-31-7
- Molecular Formula
- C26H32F2O7
- Molecular Mass
- 494.53 g/mol
Identifiers
CAS Registry Number
33564-31-7
SMILES
CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChI Key
BOBLHFUVNSFZPJ-JOYXJVLSSA-N
InChI
InChI=1S/C26H32F2O7/c1-13-8-17-18-10-20(27)19-9-16(31)6-7-23(19,4)25(18,28)21(32)11-24(17,5)26(13,35-15(3)30)22(33)12-34-14(2)29/h6-7,9,13,17-18,20-21,32H,8,10-12H2,1-5H3/t13-,17-,18-,20-,21-,23-,24-,25-,26-/m0/s1
Names and Synonyms
- Diflorasone Diacetate Synonym
- Pregna-1,4-diene-3,20-dione, 17,21-bis(acetyloxy)-6,9-difluoro-11-hydroxy-16-methyl-, (6α,11β,16β)- Synonym
- (6α,11β,16β)-17,21-Bis(acetyloxy)-6,9-difluoro-11-hydroxy-16-methylpregna-1,4-diene-3,20-dione Synonym
- Diflorasone diacetate Synonym
- Florone Synonym
- Diflorasone 17,21-diacetate Synonym
- Maxiflor Synonym
- Psorcon Synonym
- U 34865 Synonym
- Difulal Synonym
- Diacort Synonym
- Soriflor Synonym
- Dermaflor Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 494.53 g/mol | CAS Common Chemistry |
| 494.53100000000023 g/mol | RDKit | |
| 494.531 g/mol | RDKit | |
| Name | Diflorasone diacetate | CAS Common Chemistry |
| Canonical SMILES | O=C1C=CC2(C(=C1)C(F)CC3C4CC(C)C(OC(=O)C)(C(=O)COC(=O)C)C4(C)CC(O)C32F)C | CAS Common Chemistry |
| InChI | InChI=1S/C26H32F2O7/c1-13-8-17-18-10-20(27)19-9-16(31)6-7-23(19,4)25(18,28)21(32)11-24(17,5)26(13,35-15(3)30)22(33)12-34-14(2)29/h6-7,9,13,17-18,20-21,32H,8,10-12H2,1-5H3/t13-,17-,18-,20-,21-,23-,24-,25-,26-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BOBLHFUVNSFZPJ-JOYXJVLSSA-N | CAS Common Chemistry |
| Melting Point | 221-223 °C (decomp) | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 106.97000000000001 Ų | RDKit |
| 106.97 Ų | RDKit | |
| LogP | 2.9853000000000014 | RDKit |
| 2.9853 | RDKit | |
| Molar Refractivity | 119.31780000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6923 | RDKit |
| 0.69 | chempirical lib | |
| Exact Mass | 494.211609804 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 |
|---|
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.
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MW = 494.53 g/mol. Edit any field — others recompute live.
