Back to Search
(3Ar,4R,5R,6As)-5-(Benzoyloxy)Hexahydro-4-[(1E,3S)-3-Hydroxy-1-Octen-1-Yl]-2H-Cyclopenta[B]Furan-2-One
CAS: 40834-88-6 | C22H28O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40834-88-6
Molecular Formula:
C22H28O5
Molecular Mass:
372.46 g/mol
Names and Synonyms:
(3Ar,4R,5R,6As)-5-(Benzoyloxy)Hexahydro-4-[(1E,3S)-3-Hydroxy-1-Octen-1-Yl]-2H-Cyclopenta[B]Furan-2-One
2H-Cyclopenta[b]furan-2-one, 5-(benzoyloxy)hexahydro-4-[(1E,3S)-3-hydroxy-1-octen-1-yl]-, (3aR,4R,5R,6aS)-
2H-Cyclopenta[b]furan-2-one, 5-(benzoyloxy)hexahydro-4-(3-hydroxy-1-octenyl)-, [3aR-[3aα,4α(1E,3S*),5β,6aα]]-
2H-Cyclopenta[b]furan-2-one, 5-(benzoyloxy)hexahydro-4-[(1E,3S)-3-hydroxy-1-octenyl]-, (3aR,4R,5R,6aS)-
(3aR,4R,5R,6aS)-5-(Benzoyloxy)hexahydro-4-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2H-cyclopenta[b]furan-2-one
Identifiers:
SMILES:
CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(=O)c1ccccc1
InChI:
InChI=1S/C22H28O5/c1-2-3-5-10-16(23)11-12-17-18-13-21(24)26-20(18)14-19(17)27-22(25)15-8-6-4-7-9-15/h4,6-9,11-12,16-20,23H,2-3,5,10,13-14H2,1H3/b12-11+/t16-,17+,18+,19+,20-/m0/s1
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 | 372.46 g/mol | CAS Common Chemistry |
| 372.46100000000007 g/mol | RDKit | |
| 372.193673996 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC2OC(=O)CC2C1C=CC(O)CCCCC)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C22H28O5/c1-2-3-5-10-16(23)11-12-17-18-13-21(24)26-20(18)14-19(17)27-22(25)15-8-6-4-7-9-15/h4,6-9,11-12,16-20,23H,2-3,5,10,13-14H2,1H3/b12-11+/t16-,17+,18+,19+,20-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FKTNHWPVYLAIRZ-YKUHUVJDSA-N | CAS Common Chemistry |
| Name | (3aR,4R,5R,6aS)-5-(Benzoyloxy)hexahydro-4-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2H-cyclopenta[b]furan-2-one | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.83000000000001 Ų | RDKit |
| LogP | 3.661000000000003 | RDKit |
| Molar Refractivity | 101.02830000000004 | RDKit |
