Also known as: 10309-37-2, (+)-bakuchiol, (s)-bakuchiol, C18h24o, Sytenol a, 4-(3-ethenyl-3,7-dimethyl-1,6-octadienyl)phenol

Molecular Formula

C₁₈H₂₄O

Molecular Weight

256.4 g/mol

InChI Key

LFYJSSARVMHQJB-QIXNEVBVSA-N

FDA UNII

OT12HJU3AR

Bakuchiol is a natural product found in Otholobium pubescens, Otholobium glandulosum, and other organisms with data available.

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenol

2.1.2 InChI

InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3/b14-12+/t18-/m1/s1

2.1.3 InChI Key

LFYJSSARVMHQJB-QIXNEVBVSA-N

2.1.4 Canonical SMILES

CC(=CCCC(C)(C=C)C=CC1=CC=C(C=C1)O)C

2.1.5 Isomeric SMILES

CC(=CCC[C@@](C)(C=C)/C=C/C1=CC=C(C=C1)O)C

2.2 Other Identifiers

2.2.1 UNII

OT12HJU3AR

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 10309-37-2

2. (+)-bakuchiol

3. (s)-bakuchiol

4. C18h24o

5. Sytenol A

6. 4-(3-ethenyl-3,7-dimethyl-1,6-octadienyl)phenol

7. (s)-(+)-bakuchiol

8. 4-[(1e,3s)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenol

9. Up-256

10. Ot12hju3ar

11. 4-(3,7-dimethyl-3-vinylocta-1,6-dien-1-yl)phenol

12. Phenol, 4-[(1e,3s)-3-ethenyl-3,7-dimethyl-1,6-octadienyl]-

13. Up 256

14. Phenol, 4-(3-ethenyl-3,7-dimethyl-1,6-octadienyl)-, (s-(e))-

15. (s)-4-(3,7-dimethyl-3-vinylocta-1,6-dien-1-yl)phenol

16. (s,e)-4-(3,7-dimethyl-3-vinylocta-1,6-dien-1-yl)phenol

17. 2197131-28-3

18. Unii-ot12hju3ar

19. Chiba

20. Mfcd01707441

21. Nsc671195

22. Phenol, 4-((1e,3s)-3-ethenyl-3,7-dimethyl-1,6-octadienyl)-

23. Bakuchiol, >=95%

24. Bakuchiol [inci]

25. Bakuchiol, Analytical Standard

26. Chembl262344

27. Schembl9921172

28. Schembl9928857

29. P-(3,7-dimethyl-3-vinylocta-trans-1,6-dimethyl) Phenol

30. Dtxsid401035664

31. Hy-n0235

32. Zinc1644304

33. Bdbm50478311

34. Akos015961387

35. Ccg-207939

36. Ccg-208650

37. Cs-3749

38. Nsc-671195

39. Ac-13779

40. Ac-33943

41. As-67675

42. A14770

43. A896623

44. J-000870

45. Q4849590

46. 3,5-dihydroxytoluene (orcinol Monohydrate / Anhydride? )

47. 4-[(1e,3s)-3,7-dimethyl-3-vinyl-octa-1,6-dienyl]phenol

48. 4-[(1e,3s)-3-ethenyl-3,7-dimethyl-1,6-octadien-1-yl]phenol

49. 4-[(1e,3s)-3-ethenyl-3,7-dimethylocta-1,6-dien-1-yl]phenol

50. Phenol, 4-((1e,3s)-3-ethenyl-3,7-dimethyl-1,6-octadien-1-yl)-

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₄O
Molecular Weight	256.4 g/mol
XLogP3	6.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	6
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	20.2
Heavy Atom Count	19
Formal Charge	0
Complexity	328
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Bakuchiol

Bakuchiol

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