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Molecule
(3R)-3-(Acetyloxy)Dihydro-2,5-Furandione
CAS: 79814-40-7 · C6H6O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 79814-40-7
- Molecular Formula
- C6H6O5
- Molecular Mass
- 158.11 g/mol
Identifiers
CAS Registry Number
79814-40-7
SMILES
CC(=O)O[C@@H]1CC(=O)OC1=O
InChI Key
SSWJHSASZZAIAU-SCSAIBSYSA-N
InChI
InChI=1S/C6H6O5/c1-3(7)10-4-2-5(8)11-6(4)9/h4H,2H2,1H3/t4-/m1/s1
Names and Synonyms
- (3R)-3-(Acetyloxy)Dihydro-2,5-Furandione Systematic Name
- 2,5-Furandione, 3-(acetyloxy)dihydro-, (3R)- Synonym
- 2,5-Furandione, 3-(acetyloxy)dihydro-, (R)- Synonym
- (3R)-3-(Acetyloxy)dihydro-2,5-furandione Synonym
- (R)-3-Acetoxy-3,4-dihydro-2,5-furandione Synonym
- (3R)-2,5-Dioxooxolan-3-yl acetate Synonym
- [(3R)-2,5-Dioxooxolan-3-yl] acetate Synonym
- 2,5-Furandione 3-(acetyloxy)dihydro-, (3R)- Synonym
- (R)-(+)-2-Acetoxysuccinic anhydride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.11 g/mol | CAS Common Chemistry |
| 158.10899999999998 g/mol | RDKit | |
| 158.109 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C(=O)OC(=O)C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O5/c1-3(7)10-4-2-5(8)11-6(4)9/h4H,2H2,1H3/t4-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SSWJHSASZZAIAU-SCSAIBSYSA-N | CAS Common Chemistry |
| Name | (3R)-3-(Acetyloxy)dihydro-2,5-furandione | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.67000000000002 Ų | RDKit |
| 69.67 Ų | RDKit | |
| LogP | -0.6084 | RDKit |
| Molar Refractivity | 31.26999999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 158.021523292 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.
External Resources
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MW = 158.11 g/mol. Edit any field — others recompute live.
