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Molecule
(3Ar,6As)-3,3A,6,6A-Tetrahydro-2H-Cyclopenta[B]Furan-2-One
CAS: 43119-28-4 · C7H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 43119-28-4
- Molecular Formula
- C7H8O2
- Molecular Mass
- 124.14 g/mol
Identifiers
CAS Registry Number
43119-28-4
SMILES
O=C1C[C@@H]2C=CC[C@@H]2O1
InChI Key
RYBPGUMSFWGGLP-WDSKDSINSA-N
InChI
InChI=1S/C7H8O2/c8-7-4-5-2-1-3-6(5)9-7/h1-2,5-6H,3-4H2/t5-,6-/m0/s1
Names and Synonyms
- (3Ar,6As)-3,3A,6,6A-Tetrahydro-2H-Cyclopenta[B]Furan-2-One Synonym
- 2H-Cyclopenta[b]furan-2-one, 3,3a,6,6a-tetrahydro-, (3aR,6aS)- Synonym
- 2H-Cyclopenta[b]furan-2-one, 3,3a,6,6a-tetrahydro-, (3aR-cis)- Synonym
- (3aR,6aS)-3,3a,6,6a-Tetrahydro-2H-cyclopenta[b]furan-2-one Synonym
- (1S,5R)-2-Oxabicyclo[3.3.0]oct-6-en-3-one Synonym
- (-)-(1S,5R)-2-Oxabicyclo[3.3.0]oct-6-en-3-one Synonym
- (1S,5R)-2-Oxabicyclo[3.3.0]oct-6-en-3-one Synonym
- (3aR,6aS)-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-2-one Synonym
- (3aR,6aS)-3,3a,6,6a-Tetrahydrocyclopenta[b]furan-2-one Synonym
- (-)-(1S,5R)-2-Oxabicyclo[3.3.0]oct-6-en-3-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.14 g/mol | CAS Common Chemistry |
| 124.13899999999998 g/mol | RDKit | |
| 124.139 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O2/c8-7-4-5-2-1-3-6(5)9-7/h1-2,5-6H,3-4H2/t5-,6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RYBPGUMSFWGGLP-WDSKDSINSA-N | CAS Common Chemistry |
| Melting Point | 46.5 °C @ Solvent: Diethyl ether | CAS Common Chemistry |
| Name | (3aR,6aS)-3,3a,6,6a-Tetrahydro-2H-cyclopenta[b]furan-2-one | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.8779999999999999 | RDKit |
| 0.878 | RDKit | |
| Molar Refractivity | 31.743999999999993 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 124.052429496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 124.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8O2.
