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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

2 API Suppliers, 2 USDMF

2 API Suppliers
2 USDMF

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Chemistry

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Also known as: Cyoctol, Exandron, 89672-11-7, X-andron, Cpc-10997, 105635-64-1

Molecular Formula

C₁₆H₂₈O₂

Molecular Weight

252.39 g/mol

InChI Key

KDULJHFMZBRAHO-UHFFFAOYSA-N

FDA UNII

1RTH95874Z

1 2D Structure

Cioteronel

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(5-methoxyheptyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

2.1.2 InChI

InChI=1S/C16H28O2/c1-3-15(18-2)7-5-4-6-12-8-9-13-10-14(17)11-16(12)13/h12-13,15-16H,3-11H2,1-2H3

2.1.3 InChI Key

KDULJHFMZBRAHO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC(CCCCC1CCC2C1CC(=O)C2)OC

2.2 Other Identifiers

2.2.1 UNII

1RTH95874Z

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 6-(5-methoxy-1-heptyl)bicyclo(3,3,0)octan-3-one

2. Cpc 10997

3. Cpc-10997

4. Cpc10997

5. Cyoctol

2.3.2 Depositor-Supplied Synonyms

1. Cyoctol

2. Exandron

3. 89672-11-7

4. X-andron

5. Cpc-10997

6. 105635-64-1

7. Ethoxyheptyl Bicyclooctanone

8. 4-(5-methoxyheptyl)-3,3a,4,5,6,6a-hexahydro-1h-pentalen-2-one

9. Cyoctol; Exandron; X-andron

10. 1rth95874z

11. 6-(5-methoxy-1-heptyl)bicyclo(3,3,0)octan-3-one

12. Cpc 10997

13. 2(1h)-pentalenone, Hexahydro-4-(5-methoxyheptyl)-

14. Cioteronelum

15. 1,5-cis-verknupften

16. Cioteronel [usan:inn]

17. Cioteronelum [inn-latin]

18. Unii-1rth95874z

19. Nsc660677

20. Nsc660678

21. Nsc660679

22. Nsc660680

23. Nsc660681

24. Nsc660682

25. Nsc660683

26. Cioteronel [mi]

27. Cioteronel [inn]

28. Cioteronel (usan/inn)

29. Cioteronel [usan]

30. 4-(5-methoxyheptyl)hexahydro-2(1h)-pentalenone

31. Schembl666571

32. (+-)-hexahydro-4-(5-methoxyheptyl)-2(1h)-pentalenone

33. Chembl2104105

34. Dtxsid50869028

35. Chebi:135030

36. Ethoxyheptyl Bicyclooctanone [inci]

37. D03515

38. Hexahydro-4-(5-methoxyheptyl)-2(1h)-pentalenone

39. 2-(5-methoxyhept-1-y)bicyclo[3.3.0]octan-7-one

40. 2-(5-methoxyhept-1-yl)-bicyclo[3.3.0]octan7-one

41. 2-(5-methoxyhept-1-yl)bicyclo[3.3.0]octan-7-one

42. 2-(5-methoxyhept-1-yl)bicyclo [3.3.0]octan-7-one

43. Q15633980

44. (+/-)-hexahydro-4-(5-methoxyheptyl)-2(1h)-pentalenone

2.4 Create Date

2005-08-01

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₈O₂
Molecular Weight	252.39 g/mol
XLogP3	3.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Exact Mass	252.208930132 g/mol
Monoisotopic Mass	252.208930132 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	274
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1