CAS 100632-52-8

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Chemistry

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Also known as: Dibenzoyl-l-tartaric acid, 2,3-bis-benzoyloxy-succinic acid, L-dibenzoyltartaric acid, Dibenzoyl d-tartaric acid, (-)-dibenzoyltartaric acid, [-]-dibenzoyltartaric acid

Molecular Formula

C₁₈H₁₄O₈

Molecular Weight

358.3 g/mol

InChI Key

YONLFQNRGZXBBF-UHFFFAOYSA-N

1 2D Structure

CAS 100632-52-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,3-dibenzoyloxybutanedioic acid

2.1.2 InChI

InChI=1S/C18H14O8/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h1-10,13-14H,(H,19,20)(H,21,22)

2.1.3 InChI Key

YONLFQNRGZXBBF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)C(=O)OC(C(C(=O)O)OC(=O)C2=CC=CC=C2)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Dibenzoyl-l-tartaric Acid

2. 2,3-bis-benzoyloxy-succinic Acid

3. L-dibenzoyltartaric Acid

4. Dibenzoyl D-tartaric Acid

5. (-)-dibenzoyltartaric Acid

6. [-]-dibenzoyltartaric Acid

7. (+)-dibenzoyl Tartaric Acid

8. [-]-dibenzoyl Tartaric Acid

9. O,o-dibenzoyl-(+)-tartaric Acid

10. Tartaric Acid, Dibenzoate, (+)-

11. (-)-dibenzoyl-l(+)-tartaric Acid

12. Mfcd00063222

13. Nsc-118224

14. O,o-dibenzoyltartaric Acid

15. Schembl7685

16. Butanedioic Acid, 2,3-bis(benzoyloxy)-, [s-(r*,r*)]-

17. (2r,3r)-2,3-bis(benzoyloxy)butanedioic Acid (dibenzoyltartric Acid)

18. 2-o,3-o-dibenzoyltartaric Acid

19. Dtxsid90859761

20. 2,3-bis(benzoyloxy)succinic Acid

21. (+)2,3-dibenzoyl-d-tartaric Acid

22. 2,3-bis(benzoyloxy)butanedioic Acid

23. 2,3-bis(benzoyloxy)succinic Acid #

24. Nsc118224

25. Nsc338494

26. Stl256858

27. Akos001593260

28. Akos016038551

29. Ac-3427

30. Nsc-338494

31. As-11872

32. Bp-12996

33. Sy003764

34. Db-016136

35. Db-016138

36. Ft-0604387

37. Ft-0604420

38. 2,3-bis[(phenylcarbonyl)oxy]butanedioic Acid

39. D-1455

40. 066a663

41. L016298

42. Butanedioic Acid,3-bis(benzoyloxy)-, [r-(r*,r*)]-

43. 100632-52-8

44. 93656-02-1

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₄O₈
Molecular Weight	358.3 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	9
Exact Mass	358.06886740 g/mol
Monoisotopic Mass	358.06886740 g/mol
Topological Polar Surface Area	127 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	483
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1