CAS 97614-43-2

Chemistry

Chemistry

Also known as: 97614-43-2, (2r,3s,4r,5r)-5-((benzoyloxy)methyl)-3-fluorotetrahydrofuran-2,4-diyl dibenzoate, 1,3,5-tri-o-benzoyl-2-deoxy-2-fluoro-a-d-arabinofuranose, 2-deoxy-2-fluoro-1,3,5-tri-o-benzoyl-d-ribofuranose, [(2r,3r,4s,5r)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl benzoate, Mfcd00083339

Molecular Formula

C₂₆H₂₁FO₇

Molecular Weight

464.4 g/mol

InChI Key

JOAHVPNLVYCSAN-UXGLMHHASA-N

1 2D Structure

CAS 97614-43-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R,3R,4S,5R)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl benzoate

2.1.2 InChI

InChI=1S/C26H21FO7/c27-21-22(33-24(29)18-12-6-2-7-13-18)20(16-31-23(28)17-10-4-1-5-11-17)32-26(21)34-25(30)19-14-8-3-9-15-19/h1-15,20-22,26H,16H2/t20-,21+,22-,26-/m1/s1

2.1.3 InChI Key

JOAHVPNLVYCSAN-UXGLMHHASA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)C(=O)OCC2C(C(C(O2)OC(=O)C3=CC=CC=C3)F)OC(=O)C4=CC=CC=C4

2.1.5 Isomeric SMILES

C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](O2)OC(=O)C3=CC=CC=C3)F)OC(=O)C4=CC=CC=C4

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 97614-43-2

2. (2r,3s,4r,5r)-5-((benzoyloxy)methyl)-3-fluorotetrahydrofuran-2,4-diyl Dibenzoate

3. 1,3,5-tri-o-benzoyl-2-deoxy-2-fluoro-a-d-arabinofuranose

4. 2-deoxy-2-fluoro-1,3,5-tri-o-benzoyl-d-ribofuranose

5. [(2r,3r,4s,5r)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl Benzoate

6. Mfcd00083339

7. 2-deoxy-2-fluoro-1,3,5-tri-o-benzoyl-

8. A-d-arabinofuranose

9. Schembl1962648

10. Dtxsid601195315

11. 171721-00-9

12. Bbl101418

13. Stl555214

14. Zinc22009816

15. Akos005258511

16. Akos015919919

17. Ac-4271

18. Cs-w009129

19. (2r,3s,4r,5r)-5-(benzoyloxymethyl)-3-fluorotetrahydrofuran-2,4-diyl Dibenzoate

20. As-15478

21. 614d432

22. W-204163

23. 2-fluoro-2-deoxy-1,3,5-tri-o-benzoyl-*a-d-arabino

24. 1,3,5-tri-o-benzoyl-2-deoxy-2-fluoro --d-arabinose

25. 2-deoxy-2-fluoro-

26. A-d-arabinofuranose 1,3,5-tribenzoate

27. 2-deoxy-2-fluoro-1,3,5-tri-o-benzoyl-?-d-arabinofuranose

28. 2-fluoro-2-deoxy-1,3,5-tri-o-benzoyl-a-d-arabinofuranose

29. A-d-arabinofuranose,2-deoxy-2-fluoro-, 1,3,5-tribenzoate

30. 2-deoxy-2-fluoro-1,3,5-tri-o-benzoyl-alpha-d-arabinfuranose

31. 2-deoxy-2-fluoro-1,3,5-tri-o-benzoyl-alpha-darabinofuranose

32. 2-fluoro-2-deoxy-alpha-d-arabinofuranose 1,3,5-tribenzoate

33. Alpha-d-arabinofuranose, 2-deoxy-2-fluoro-, 1,3,5-tribenzoate

34. 2-deoxy-2-fluoro-1,3,5-tris-o-(phenylcarbonyl)-alpha-d-arabinofuranose

35. (2r,3s,4r,5r)-4-(benzoyloxy)-5-[(benzoyloxy)methyl]-3-fluorooxolan-2-yl Benzoate

36. (2r,3s,4r,5r)-5-((benzoyloxy)methyl)-3-fluorotetrahydrofuran-2,4-diyldibenzoate

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₂₁FO₇
Molecular Weight	464.4 g/mol
XLogP3	5.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	10
Exact Mass	464.12713117 g/mol
Monoisotopic Mass	464.12713117 g/mol
Topological Polar Surface Area	88.1 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	695
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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