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(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
Names and Synonyms:
(3R)-3-(Acetyloxy)Dihydro-2,5-Furandione
2,5-Furandione, 3-(acetyloxy)dihydro-, (3R)-
2,5-Furandione, 3-(acetyloxy)dihydro-, (R)-
(3R)-3-(Acetyloxy)dihydro-2,5-furandione
(R)-3-Acetoxy-3,4-dihydro-2,5-furandione
(3R)-2,5-Dioxooxolan-3-yl acetate
[(3R)-2,5-Dioxooxolan-3-yl] acetate
2,5-Furandione 3-(acetyloxy)dihydro-, (3R)-
(R)-(+)-2-Acetoxysuccinic anhydride
Identifiers:
SMILES:
CC(=O)O[C@@H]1CC(=O)OC1=O
InChI:
InChI=1S/C6H6O5/c1-3(7)10-4-2-5(8)11-6(4)9/h4H,2H2,1H3/t4-/m1/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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.11 g/mol | CAS Common Chemistry |
| 158.10899999999998 g/mol | RDKit | |
| 158.021523292 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 |
| LogP | -0.6084 | RDKit |
| Molar Refractivity | 31.26999999999999 | RDKit |
