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Molecule
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 Mass
- 140.14 g/mol
Identifiers
CAS Registry Number
35878-28-5
SMILES
O=C1OC(=O)[C@@H]2CCC[C@H]12
InChI Key
NMSRALOLNIBERV-SYDPRGILNA-N
InChI
InChI=1/C7H8O3/c8-6-4-2-1-3-5(4)7(9)10-6/h4-5H,1-3H2/t4-,5+
Names and Synonyms
- Rel-(3Ar,6As)-Tetrahydro-1H-Cyclopenta[C]Furan-1,3(3Ah)-Dione Systematic Name
- 1H-Cyclopenta[c]furan-1,3(3aH)-dione, tetrahydro-, (3aR,6aS)-rel- Synonym
- 1H-Cyclopenta[c]furan-1,3(3aH)-dione, tetrahydro-, cis- Synonym
- rel-(3aR,6aS)-Tetrahydro-1H-cyclopenta[c]furan-1,3(3aH)-dione Synonym
- cis-1,2-Cyclopentanedicarboxylic anhydride Synonym
- cis-Cyclopentane-1,2-dicarboxylic acid anhydride Synonym
- 1,2-cis-Cyclopentanedicarboxylic anhydride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.14 g/mol | CAS Common Chemistry |
| 140.138 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)C2CCCC12 | CAS Common Chemistry |
| InChI | InChI=1/C7H8O3/c8-6-4-2-1-3-5(4)7(9)10-6/h4-5H,1-3H2/t4-,5+ | CAS Common Chemistry |
| InChI Key | InChIKey=NMSRALOLNIBERV-SYDPRGILNA-N | CAS Common Chemistry |
| Melting Point | 73-74 °C | CAS Common Chemistry |
| Name | rel-(3aR,6aS)-Tetrahydro-1H-cyclopenta[c]furan-1,3(3aH)-dione | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 0.48609999999999987 | RDKit |
| 0.4861 | RDKit | |
| Molar Refractivity | 31.92999999999999 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 140.04734411599998 g/mol | RDKit |
| Boiling Point | 100-102 °C @ 1.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 140.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8O3.
