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Molecule
(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
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Basic Information
- CAS Registry Number
- 40834-88-6
- Molecular Formula
- C22H28O5
- Molecular Mass
- 372.46 g/mol
Identifiers
CAS Registry Number
40834-88-6
SMILES
CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(=O)c1ccccc1
InChI Key
FKTNHWPVYLAIRZ-YKUHUVJDSA-N
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
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 Systematic Name
- 2H-Cyclopenta[b]furan-2-one, 5-(benzoyloxy)hexahydro-4-[(1E,3S)-3-hydroxy-1-octen-1-yl]-, (3aR,4R,5R,6aS)- Synonym
- 2H-Cyclopenta[b]furan-2-one, 5-(benzoyloxy)hexahydro-4-(3-hydroxy-1-octenyl)-, [3aR-[3aα,4α(1E,3S*),5β,6aα]]- Synonym
- 2H-Cyclopenta[b]furan-2-one, 5-(benzoyloxy)hexahydro-4-[(1E,3S)-3-hydroxy-1-octenyl]-, (3aR,4R,5R,6aS)- Synonym
- (3aR,4R,5R,6aS)-5-(Benzoyloxy)hexahydro-4-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2H-cyclopenta[b]furan-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 372.46 g/mol | CAS Common Chemistry |
| 372.46100000000007 g/mol | RDKit | |
| 372.461 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 |
| 72.83 Ų | RDKit | |
| LogP | 3.661000000000003 | RDKit |
| 3.661 | RDKit | |
| Molar Refractivity | 101.02830000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5455 | RDKit |
| 0.55 | chempirical lib | |
| Exact Mass | 372.193673996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 372.46 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H28O5.
