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(3Ar,4R,5R,6As)-5-(Benzoyloxy)-4-[(1E)-4,4-Difluoro-3-Oxo-1-Octen-1-Yl]Hexahydro-2H-Cyclopenta[B]Furan-2-One
CAS: 50889-48-0 | C22H24F2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50889-48-0
Molecular Formula:
C22H24F2O5
Molecular Mass:
406.43 g/mol
Names and Synonyms:
(3Ar,4R,5R,6As)-5-(Benzoyloxy)-4-[(1E)-4,4-Difluoro-3-Oxo-1-Octen-1-Yl]Hexahydro-2H-Cyclopenta[B]Furan-2-One
2H-Cyclopenta[b]furan-2-one, 5-(benzoyloxy)-4-[(1E)-4,4-difluoro-3-oxo-1-octen-1-yl]hexahydro-, (3aR,4R,5R,6aS)-
2H-Cyclopenta[b]furan-2-one, 5-(benzoyloxy)-4-(4,4-difluoro-3-oxo-1-octenyl)hexahydro-, [3aR-[3aα,4α(E),5β,6aα]]-
(3aR,4R,5R,6aS)-5-(Benzoyloxy)-4-[(1E)-4,4-difluoro-3-oxo-1-octen-1-yl]hexahydro-2H-cyclopenta[b]furan-2-one
(3aR,4R,5R,6aS)-4-((E)-4,4-Difluoro-3-oxooct-1-enyl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl benzoate
Identifiers:
SMILES:
CCCCC(F)(F)C(=O)/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(=O)c1ccccc1
InChI:
InChI=1S/C22H24F2O5/c1-2-3-11-22(23,24)19(25)10-9-15-16-12-20(26)28-18(16)13-17(15)29-21(27)14-7-5-4-6-8-14/h4-10,15-18H,2-3,11-13H2,1H3/b10-9+/t15-,16-,17-,18+/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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5
4
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 406.43 g/mol | CAS Common Chemistry |
| 406.4250000000002 g/mol | RDKit | |
| 406.1591803079999 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC2OC(=O)CC2C1C=CC(=O)C(F)(F)CCCC)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C22H24F2O5/c1-2-3-11-22(23,24)19(25)10-9-15-16-12-20(26)28-18(16)13-17(15)29-21(27)14-7-5-4-6-8-14/h4-10,15-18H,2-3,11-13H2,1H3/b10-9+/t15-,16-,17-,18+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BEVKTMCEJWZGBD-SMPHTAIGSA-N | CAS Common Chemistry |
| Name | (3aR,4R,5R,6aS)-5-(Benzoyloxy)-4-[(1E)-4,4-difluoro-3-oxo-1-octen-1-yl]hexahydro-2H-cyclopenta[b]furan-2-one | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.67000000000002 Ų | RDKit |
| LogP | 4.114400000000003 | RDKit |
| Molar Refractivity | 100.35850000000003 | RDKit |
