1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-1,3-oxazolidin-2-one

2.1.2 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

2.1.3 InChI Key

JUEBDVANOFZMMX-NSHDSACASA-N

2.1.4 Canonical SMILES

CC1(OCC2=C(O1)C=CC(=C2)C3CNC(=O)O3)C

2.1.5 Isomeric SMILES

CC1(OCC2=C(O1)C=CC(=C2)[C@@H]3CNC(=O)O3)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 452339-73-0

2. (r)-5-(2,2-dimethyl-4h-benzo[d][1,3]dioxin-6-yl)oxazolidin-2-one

3. 2-oxazolidinone, 5-(2,2-dimethyl-4h-1,3-benzodioxin-6-yl)-, (5r)-

4. (5r)-2-oxazolidinone, 5-(2,2-dimethyl-4h-1,3-benzodioxin-6-yl)

5. Schembl925446

6. Dtxsid601164190

7. Amy30026

8. Bcp24279

9. Cs-m2588

10. Cta33973

11. (5r)-5-(2,2-dimethyl-4h-1,3-benzodioxin-6-yl)-2-oxazolidinone

12. Mfcd21362968

13. Zinc34571268

14. Ac-30866

15. Ds-12375

16. F11523

17. A852183

18. (5r)-5-(2.2-dimethyl-4h-1.3-benzodioxin-6-yl)-1.3-oxazolidin-2-one

19. (r)-5-(2,2-dimethyl-4h-1,3-benzodioxin-6-yl)-1,3-oxazolidin-2-one

20. (5r)-5-(2,2-dimethyl-2,4-dihydro-1,3-benzodioxin-6-yl)-1,3-oxazolidin-2-one

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₅NO₄
Molecular Weight	249.26 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	249.10010796 g/mol
Monoisotopic Mass	249.10010796 g/mol
Topological Polar Surface Area	56.8 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	344
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 452339-73-0