01338_FLUKA

Synopsis, Chemistry

ANALYTICAL SOLUTION(s)

2 Other Ref. Standards

2 Other Ref. Standards

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Also known as: 7380-40-7, Bergaptin, Bergamotine, 5-geranoxypsoralen, Bergamotin, 5-geranyloxypsoralen

Molecular Formula

C₂₁H₂₂O₄

Molecular Weight

338.4 g/mol

InChI Key

DBMJZOMNXBSRED-OQLLNIDSSA-N

FDA UNII

JMU611YFRB

bergamottin is a natural product found in Hansenia forbesii, Citrus hystrix, and other organisms with data available.

1 2D Structure

01338_FLUKA

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one

2.1.2 InChI

InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+

2.1.3 InChI Key

DBMJZOMNXBSRED-OQLLNIDSSA-N

2.1.4 Canonical SMILES

CC(=CCCC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C)C

2.1.5 Isomeric SMILES

CC(=CCC/C(=C/COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/C)C

2.2 Other Identifiers

2.2.1 UNII

JMU611YFRB

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 5-geranoxypsoralen

2. 8-geranyloxypsoralen

2.3.2 Depositor-Supplied Synonyms

1. 7380-40-7

2. Bergaptin

3. Bergamotine

4. 5-geranoxypsoralen

5. Bergamotin

6. 5-geranyloxypsoralen

7. Bergomottin

8. 4-[(2e)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one

9. Jmu611yfrb

10. Chembl1078442

11. Chebi:70476

12. Mfcd00017409

13. 4-[(2z)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one

14. 4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7h-furo[3,2-g][1]benzopyran-7-one

15. 7h-furo(3,2-g)(1)benzopyran-7-one, 4-(((2e)-3,7-dimethyl-2,6-octadien-1-yl)oxy)-

16. Bergaptol Geranyl Ether

17. Unii-jmu611yfrb

18. Ccris 8085

19. 7h-furo[3,2-g][1]benzopyran-7-one, 4-[[(2e)-3,7-dimethyl-2,6-octadien-1-yl]oxy]-

20. Bergamottin [mi]

21. Schembl569529

22. Schembl7183139

23. Bergamottin, Analytical Standard

24. Dtxsid50897528

25. Hy-n2194

26. Tnp00285

27. Zinc1658570

28. Bdbm50310823

29. Nsc710599

30. Akos000277132

31. Nsc-710599

32. Ncgc00017345-01

33. Ncgc00161832-01

34. Ac-34220

35. B3943

36. Cs-0019502

37. A16907

38. C22152

39. 380b407

40. Q568006

41. (e)-4-(3,7-dimethylocta-2,6-dienyloxy)-7h-furo[3,2-g]chromen-7-one

42. 4-([(2e)-3,7-dimethyl-2,6-octadienyl]oxy)-7h-furo[3,2-g]chromen-7-one

43. 4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7h-furo[3,2-g]chromen-7-one

44. 7h-furo(3,2-g)(1)benzopyran-7-one, 4-((3,7-dimethyl-2,6-octadienyl)oxy)-, (e)-

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₂O₄
Molecular Weight	338.4 g/mol
XLogP3	5.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	338.15180918 g/mol
Monoisotopic Mass	338.15180918 g/mol
Topological Polar Surface Area	48.7 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	570
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1