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Molecule
(5R)-5-(2,2-Dimethyl-4H-1,3-Benzodioxin-6-Yl)-1,3-Oxazolidin-2-One
CAS: 452339-73-0 · C13H15NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 452339-73-0
- Molecular Formula
- C13H15NO4
- Molecular Mass
- 249.27 g/mol
Identifiers
CAS Registry Number
452339-73-0
SMILES
CC1(C)OCc2cc([C@@H]3CN=C(O)O3)ccc2O1
InChI Key
JUEBDVANOFZMMX-NSHDSACASA-N
InChI
InChI=1S/C13H15NO4/c1-13(2)16-7-9-5-8(3-4-10(9)18-13)11-6-14-12(15)17-11/h3-5,11H,6-7H2,1-2H3,(H,14,15)/t11-/m0/s1
Names and Synonyms
- (5R)-5-(2,2-Dimethyl-4H-1,3-Benzodioxin-6-Yl)-1,3-Oxazolidin-2-One Systematic Name
- (R)-5-(2,2-Dimethyl-4H-1,3-benzodioxin-6-yl)-1,3-oxazolidin-2-one Synonym
- 2-Oxazolidinone, 5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-, (5R)- Synonym
- (5R)-5-(2,2-Dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxazolidinone Synonym
- (5R)-5-(2,2-Dimethyl-4H-1,3-benzodioxin-6-yl)-1,3-oxazolidin-2-one Synonym
- (5R)-5-(2,2-Dimethyl-4H-1,3-benzodioxin-6-yl)-1,3-oxazolidin-2-one Synonym
- (R)-5-(2,2-Dimethyl-4H-benzo[d][1,3]dioxin-6-yl)oxazolidin-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.27 g/mol | CAS Common Chemistry |
| 249.266 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(C2=CC=C3OC(OCC3=C2)(C)C)CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H15NO4/c1-13(2)16-7-9-5-8(3-4-10(9)18-13)11-6-14-12(15)17-11/h3-5,11H,6-7H2,1-2H3,(H,14,15)/t11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JUEBDVANOFZMMX-NSHDSACASA-N | CAS Common Chemistry |
| Name | (5R)-5-(2,2-Dimethyl-4H-1,3-benzodioxin-6-yl)-1,3-oxazolidin-2-one | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.28 Ų | RDKit |
| LogP | 2.317 | RDKit |
| Molar Refractivity | 64.69480000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 249.10010796 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 249.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H15NO4.
