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(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 Weight:
124.13899999999998 g/mol
Names and Synonyms:
(3Ar,6As)-3,3A,6,6A-Tetrahydro-2H-Cyclopenta[B]Furan-2-One
2H-Cyclopenta[b]furan-2-one, 3,3a,6,6a-tetrahydro-, (3aR,6aS)-
2H-Cyclopenta[b]furan-2-one, 3,3a,6,6a-tetrahydro-, (3aR-cis)-
(3aR,6aS)-3,3a,6,6a-Tetrahydro-2H-cyclopenta[b]furan-2-one
(1S,5R)-2-Oxabicyclo[3.3.0]oct-6-en-3-one
(-)-(1S,5R)-2-Oxabicyclo[3.3.0]oct-6-en-3-one
(1S,5R)-2-Oxabicyclo[3.3.0]oct-6-en-3-one
(3aR,6aS)-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-2-one
(3aR,6aS)-3,3a,6,6a-Tetrahydrocyclopenta[b]furan-2-one
(-)-(1S,5R)-2-Oxabicyclo[3.3.0]oct-6-en-3-one
Identifiers:
SMILES:
O=C1C[C@@H]2C=CC[C@@H]2O1
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
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 124.14 g/mol | Legacy Database |
| cas-canonical-smile | O=C1OC2CC=CC2C1 None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=RYBPGUMSFWGGLP-WDSKDSINSA-N None | Legacy Database |
| cas-melting-point | 46.5 °C @ Solvent: Diethyl ether None | Legacy Database |
| cas-name | (3aR,6aS)-3,3a,6,6a-Tetrahydro-2H-cyclopenta[b]furan-2-one None | Legacy Database |
| LogP | 0.8779999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 124.13899999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 124.052429496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.743999999999993 | RDKit |
