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CAS 122111-01-7
PharmaCompass
CAS 122111-01-7
Also known as: 122111-01-7, ((2r,3r)-3-(benzoyloxy)-4,4-difluoro-5-oxotetrahydrofuran-2-yl)methyl benzoate, 2-deoxy-2,2-difluoro-d-erythro-pentafuranous-1-ulose-3,5-dibenzoate, 2-deoxy-2,2-difluoro-d-erythro-pentofuranos-1-ulose-3,5-dibenzoate, Ak-25329, 3,5-bis(benzoyl)-2-deoxy-2,2-difluoro-1-oxoribose
Molecular Formula
C19H14F2O6
Molecular Weight
376.312  g/mol
InChI Key
SHHNEUNVMZNOID-HUUCEWRRSA-N

1 2D Structure

CAS 122111-01-7

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[(2R,3R)-3-benzoyloxy-4,4-difluoro-5-oxooxolan-2-yl]methyl benzoate
2.1.2 InChI
InChI=1S/C19H14F2O6/c20-19(21)15(27-17(23)13-9-5-2-6-10-13)14(26-18(19)24)11-25-16(22)12-7-3-1-4-8-12/h1-10,14-15H,11H2/t14-,15-/m1/s1
2.1.3 InChI Key
SHHNEUNVMZNOID-HUUCEWRRSA-N
2.1.4 Canonical SMILES
C1=CC=C(C=C1)C(=O)OCC2C(C(C(=O)O2)(F)F)OC(=O)C3=CC=CC=C3
2.1.5 Isomeric SMILES
C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H](C(C(=O)O2)(F)F)OC(=O)C3=CC=CC=C3
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 122111-01-7

2. ((2r,3r)-3-(benzoyloxy)-4,4-difluoro-5-oxotetrahydrofuran-2-yl)methyl Benzoate

3. 2-deoxy-2,2-difluoro-d-erythro-pentafuranous-1-ulose-3,5-dibenzoate

4. 2-deoxy-2,2-difluoro-d-erythro-pentofuranos-1-ulose-3,5-dibenzoate

5. Ak-25329

6. 3,5-bis(benzoyl)-2-deoxy-2,2-difluoro-1-oxoribose

7. 2-deoxyl-2,2-difluoro-d-erythro-pentofuranos-1-ulose-3,5-dibenzoate

8. Schembl881734

9. Bicl4376

10. Ery001

11. 2-deoxy-2,2-difluoro-d-erythro-pentonic Acid

12. A-lactone 3,5-dibenzoate

13. Ctk7f8528

14. Dtxsid50431340

15. Molport-003-986-309

16. C19h14f2o6

17. Ebd46517

18. Zinc4975969

19. Cd-639

20. Cd0087

21. Mfcd00209570

22. Akos015965558

23. Ac-4262

24. Aj-52736

25. As-11434

26. Cj-12359

27. Sc-16000

28. Ab0009934

29. Ax8016982

30. Tl8000588

31. Cs-0031397

32. Ft-0600773

33. M-9325

34. A804844

35. 2-doexy-2,2-difluoro-d-erythro-pentofuranous-1-ulo

36. 2-deoxy-2,2-difluoro-d-erythropentofuranose-3,5-dibenzoate

37. 2-deoxy-2,2-difluoro-d-erythropentofurano-1-ulose-3,5-dibenzoate;

38. 3-o,5-o-dibenzoyl-2-deoxy-2,2-difluoro-d-ribonic Acid Lactone

39. 2'-deoxy-2',2'-difluoro-d-erythro-pentofuranous-1-ulose- 3,5-dibenzoate

40. 2-deoxy-2,2-difluoro-d-erythro-pentafuranous-1-ulose-3,5-dibe Nzoate

41. D-erythro-pentonic Acid, 2-deoxy-2,2-difluoro-

42. A-lactone, 3,5-dibenzoate-

43. D-erythro-pentonicacid, 2-deoxy-2,2-difluoro--lactone,3,5-dibenzoate

44. (r,r)-5-benzoyloxymethyl-3,3-difluoro-4,5-dihydro-4-benzoyloxy-2(3h)-furanone

45. Benzoic Acid [(2r,3r)-3-benzoyloxy-4,4-difluoro-5-oxo-2-oxolanyl]methyl Ester

46. D-erythro-pentonic Acid, 2-deoxy-2,2-difluoro-,

47. A-lactone, 3,5-dibenzoate

48. [(2r,3r)-3-(benzoyloxy)-4,4-difluoro-5-oxooxolan-2-yl]methyl Benzoate (non-preferred Name)

49. [(2r,3r)-4,4-bis(fluoranyl)-5-oxidanylidene-3-(phenylcarbonyloxy)oxolan-2-yl]methyl Benzoate

2.3 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 376.312 g/mol
Molecular Formula C19H14F2O6
XLogP33.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass376.076 g/mol
Monoisotopic Mass376.076 g/mol
Topological Polar Surface Area78.9 A^2
Heavy Atom Count27
Formal Charge0
Complexity567
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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