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Rel-(3Ar,6As)-Tetrahydro-1H-Cyclopenta[C]Furan-1,3(3Ah)-Dione
CAS: 35878-28-5 | C7H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35878-28-5
Molecular Formula:
C7H8O3
Molecular Weight:
140.138 g/mol
Names and Synonyms:
Rel-(3Ar,6As)-Tetrahydro-1H-Cyclopenta[C]Furan-1,3(3Ah)-Dione
1,2-cis-Cyclopentanedicarboxylic anhydride
cis-Cyclopentane-1,2-dicarboxylic acid anhydride
cis-1,2-Cyclopentanedicarboxylic anhydride
rel-(3aR,6aS)-Tetrahydro-1H-cyclopenta[c]furan-1,3(3aH)-dione
1H-Cyclopenta[c]furan-1,3(3aH)-dione, tetrahydro-, cis-
1H-Cyclopenta[c]furan-1,3(3aH)-dione, tetrahydro-, (3aR,6aS)-rel-
Identifiers:
SMILES:
O=C1OC(=O)[C@@H]2CCC[C@H]12
InChI:
InChI=1/C7H8O3/c8-6-4-2-1-3-5(4)7(9)10-6/h4-5H,1-3H2/t4-,5+
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 | 140.14 g/mol | Legacy Database |
| cas-boiling-point | 100-102 °C @ Press: 1.5 Torr None | Legacy Database |
| cas-canonical-smile | O=C1OC(=O)C2CCCC12 None | Legacy Database |
| cas-inchi | InChI=1/C7H8O3/c8-6-4-2-1-3-5(4)7(9)10-6/h4-5H,1-3H2/t4-,5+ None | Legacy Database |
| cas-inchi-key | InChIKey=NMSRALOLNIBERV-SYDPRGILNA-N None | Legacy Database |
| cas-melting-point | 73-74 °C None | Legacy Database |
| cas-name | rel-(3aR,6aS)-Tetrahydro-1H-cyclopenta[c]furan-1,3(3aH)-dione None | Legacy Database |
| LogP | 0.48609999999999987 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 140.138 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.04734411599998 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 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 | 43.370000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.92999999999999 | RDKit |
