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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 17026-42-5, (+)-dibenzoyl-d-tartaric acid, Butanedioic acid, 2,3-bis(benzoyloxy)-, (2s,3s)-, (+)-2,3-dibenzoyl-d-tartaric acid, (2s,3s)-2,3-bis(benzoyloxy)succinic acid, D-dibenzoyltartaric acid

Molecular Formula

C₁₈H₁₄O₈

Molecular Weight

358.3 g/mol

InChI Key

YONLFQNRGZXBBF-KBPBESRZSA-N

1 2D Structure

(+)-Dibenzoyl Tartaric Acid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3S)-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)/t13-,14-/m0/s1

2.1.3 InChI Key

YONLFQNRGZXBBF-KBPBESRZSA-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

2.1.5 Isomeric SMILES

C1=CC=C(C=C1)C(=O)O[C@@H]([C@@H](C(=O)O)OC(=O)C2=CC=CC=C2)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 17026-42-5

2. (+)-dibenzoyl-d-tartaric Acid

3. Butanedioic Acid, 2,3-bis(benzoyloxy)-, (2s,3s)-

4. (+)-2,3-dibenzoyl-d-tartaric Acid

5. (2s,3s)-2,3-bis(benzoyloxy)succinic Acid

6. D-dibenzoyltartaric Acid

7. (+)-o,o-dibenzoyltartaric Acid

8. (2s,3s)-(+)-dibenzoyltartaric Acid

9. (+)-dibenzoyltartaric Acid

10. Nsc-97424

11. O,o'-dibenzoyl D-tartaric Acid

12. [+]-dibenzoyltartaric Acid

13. (+)-dibenzoyl Tartaric Acid

14. [+]-dibenzoyl Tartaric Acid

15. Tartaric Acid, Dibenzoate, (+)-

16. Mfcd00063222

17. Dibenzoyl D-tartaric Acid

18. D-dibenzoyl Tartaric Acid

19. D-(+)-dibenzoyltartaric Acid

20. Einecs 241-097-1

21. D-(+)-di-o,o-benzoyltartaric Acid

22. Nsc 97424

23. (2s,3s)-2,3-dibenzoyloxybutanedioic Acid

24. Butanedioic Acid, 2,3-bis(benzoyloxy)-, (s-(r*,r*))-

25. (2s,3s)-(+)-dibenzoyl-d-tartaric Acid

26. Schembl223030

27. Chembl522816

28. ( )-dibenzoyl-d-tartaric Acid

29. D-tartaric Acid 2,3-dibenzoate

30. Dtxsid50884953

31. (+)-dibenzoyl-(d)-tartaric Acid

32. Nsc97424

33. Zinc1632636

34. 2-o,3-o-dibenzoyl-d-tartaric Acid

35. (+)-o,o'-dibenzoyl-d-tartaric Acid

36. Akos016842332

37. Ac-3431

38. Am81405

39. Cs-w020547

40. As-31014

41. Bp-12661

42. (+)-dibenzoyl-d-tartaric Acid, Anhydrous

43. D1398

44. D3826

45. 26d425

46. (s-(r*,r*))-2,3-bis(benzoyloxy)succinic Acid

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

48. (+)-2,3-dibenzoyl-d-tartaric Acid, >=99.0% (t)

49. (+)-2,3-dibenzoyl-d-tartaric Acid, >=98%, Made From Synthetic Tartaric Acid

2.3 Create Date

2005-07-11

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	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1