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Also known as: 33570-04-6, Bilobalid, (-)-bilobalide, Bilobalide a, Chebi:3103, M81d2o8h7u

Molecular Formula

C₁₅H₁₈O₈

Molecular Weight

326.30 g/mol

InChI Key

MOLPUWBMSBJXER-YDGSQGCISA-N

FDA UNII

M81D2O8H7U

bilobalide is a natural product found in Ginkgo biloba with data available.

1 2D Structure

Bilobalide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,4R,7R,8S,9R,11S)-9-tert-butyl-7,9-dihydroxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione

2.1.2 InChI

InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8-,11-,13-,14+,15+/m0/s1

2.1.3 InChI Key

MOLPUWBMSBJXER-YDGSQGCISA-N

2.1.4 Canonical SMILES

CC(C)(C)C1(CC2C3(C14C(C(=O)OC4OC3=O)O)CC(=O)O2)O

2.1.5 Isomeric SMILES

CC(C)(C)[C@@]1(C[C@H]2[C@@]3([C@]14[C@H](C(=O)O[C@H]4OC3=O)O)CC(=O)O2)O

2.2 Other Identifiers

2.2.1 UNII

M81D2O8H7U

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (-)-bilobalide

2.3.2 Depositor-Supplied Synonyms

1. 33570-04-6

2. Bilobalid

3. (-)-bilobalide

4. Bilobalide A

5. Chebi:3103

6. M81d2o8h7u

7. (3as,8r,8as,9r,10as)-9-tert-butyl-8,9-dihydroxydihydro-9h-furo[2,3-b]furo[3',2':2,3]cyclopenta[1,2-c]furan-2,4,7(3h,8h)-trione

8. 4h,5ah,9h-furo(2,3-b)furo(3',2':2,3)cyclopenta(1,2-c)furan-2,4,7(3h,8h)-trione, 9-(1,1-dimethylethyl)-10,10a-dihydro-8,9-dihydroxy-, (3as,5ar,8r,8as,9r,10as)-

9. 4h,5ah,9h-furo[2,3-b]furo[3',2':2,3]cyclopenta[1,2-c]furan-2,4,7(3h,8h)-trione, 9-(1,1-dimethylethyl)-10,10a-dihydro-8,9-dihydroxy-, (3as,5ar,8r,8as,9r,10as)-

10. Tert-butyl(dihydroxy)[?]trione

11. Unii-m81d2o8h7u

12. (?)-bilobalide

13. Bilobalide [mi]

14. Bilobalide [who-dd]

15. Mls000563448

16. Schembl285824

17. Gtpl2366

18. Chembl1318117

19. Dtxsid10873207

20. Hms2205o12

21. Bcp28255

22. Ex-a6793

23. Hy-n0076

24. Zinc8679998

25. Mfcd00238547

26. Akos024282583

27. Ccg-208160

28. Cs-1517

29. Ncgc00142501-01

30. Ncgc00142501-02

31. 4h,5ah,9h-furo(2,3-b)furo(3',2':2,3)cyclopenta(1,2-c)furan-2,4,7(3h,8h)-trione, 9-(1,1-dimethylethyl)-10,10a-dihydro-8,9-dihydroxy-, (5ar-(3as*,5aalpha,8beta,8as*,9alpha,10aalpha))-

32. As-17551

33. Smr000232342

34. N1894

35. Bilobalide (constituent Of Ginkgo) [dsc]

36. 570b046

37. Q418459

38. Sr-01000712074

39. Q-100409

40. Sr-01000712074-4

41. (-)-bilobalide From Ginkgo Biloba Leaves, >=93% (hplc)

42. (1s,4r,7r,8s,9r,11s)-9-tert-butyl-7,9-dihydroxy-3,5,12-trioxatetracyclo[6.6.0.0^{1,11}.0^{4,8}]tetradecane-2,6,13-trione

43. (1s,4r,7r,8s,9r,11s)-9-tert-butyl-7,9-dihydroxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione

44. 4h,5ah,9h-furo[2,3-b]furo[3',2':2,3]cyclopenta[1,2-c]furan-2,4,7(3h,8h)-trione, 9-(1,1-dimethylethyl)-10,10a-dihydro-8,9-dihydroxy-,(3as,5ar,8r,8as,9r,10as)-

2.4 Create Date

2005-08-01

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₈O₈
Molecular Weight	326.30 g/mol
XLogP3	-0.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	1
Exact Mass	326.10016753 g/mol
Monoisotopic Mass	326.10016753 g/mol
Topological Polar Surface Area	119 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	650
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1