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Also known as: 18680-27-8, (1s,2s,3r,5s)-(+)-2,3-pinanediol, (1s,2s,3r,5s)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol, Pinanediol, (+)-, (1s,2s,3r,5s)-(+)-pinanediol, (+)-2-hydroxyisopinocampheol
Molecular Formula
C10H18O2
Molecular Weight
170.25  g/mol
InChI Key
MOILFCKRQFQVFS-OORONAJNSA-N
FDA UNII
Y6ZCV4AVRA

CAS 18680-27-8
1 2D Structure

CAS 18680-27-8

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(1S,2S,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol
2.1.2 InChI
InChI=1S/C10H18O2/c1-9(2)6-4-7(9)10(3,12)8(11)5-6/h6-8,11-12H,4-5H2,1-3H3/t6-,7-,8+,10-/m0/s1
2.1.3 InChI Key
MOILFCKRQFQVFS-OORONAJNSA-N
2.1.4 Canonical SMILES
CC1(C2CC1C(C(C2)O)(C)O)C
2.1.5 Isomeric SMILES
C[C@@]1([C@H]2C[C@H](C2(C)C)C[C@H]1O)O
2.2 Other Identifiers
2.2.1 UNII
Y6ZCV4AVRA
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 18680-27-8

2. (1s,2s,3r,5s)-(+)-2,3-pinanediol

3. (1s,2s,3r,5s)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol

4. Pinanediol, (+)-

5. (1s,2s,3r,5s)-(+)-pinanediol

6. (+)-2-hydroxyisopinocampheol

7. Mfcd00077851

8. Y6zcv4avra

9. (1s,2s,3r,5s)-(+)-pinane-2,3-diol

10. 2,3-pinanediol, (1s,2s,3r,5s)-(+)-

11. Bicyclo[3.1.1]heptane-2,3-diol, 2,6,6-trimethyl-, (1s,2s,3r,5s)-

12. Pinanediol

13. (1s,2s,3r,5s)-(+)-2,6,6-trimethylbicyclo(3.1.1)heptane-2,3-diol

14. Bicyclo(3.1.1)heptane-2,3-diol, 2,6,6-trimethyl-, (1s,2s,3r,5s)-

15. (1s,2s,3r,5s)-(+)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol

16. (1s,2s,3r,5s)-2,3-pinanediol

17. 2,3-cis/exo-pinanediol

18. Unii-y6zcv4avra

19. 2alpha,3alpha-pinanediol

20. (+)pinanediol

21. (+) Pinanediol

22. 2,3-cs/ex-pind

23. Schembl621468

24. Chembl4303429

25. Dtxsid00171941

26. Moilfckrqfqvfs-ooronajnsa-n

27. Bcp27431

28. Cs-d1770

29. Cx1160

30. Akos005256255

31. 2.alpha.,3.alpha.-pinanediol

32. Bicyclo(3.1.1)heptane-2,3-diol, 2,6,6-trimethyl-, (1s-(1alpha,2alpha,3alpha,5alpha))-

33. As-13984

34. Bp-30024

35. Hy-20074

36. Pd132360

37. Am20120595

38. P1934

39. (1s,2s,3r,5s)-(+)-pinanediol, 99%

40. A15332

41. En300-303828

42. W-201676

43. Q27294324

44. Z1255402889

45. (1 S,2s,3r,5s)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol

46. (1s,2s,3r,55)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol

47. Bicyclo(3.1.1)heptane-2,3-diol, 2,6,6-trimethyl-, (1s-(1.alpha.,2.alpha.,3.alpha.,5.alpha.))-

2.3.2 Other Synonyms

1. (1s,2s,3r,5s)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol

2. (1s,2s,3r,5s)-(+)-pinanediol

3. Bicyclo[3.1.1]heptane-2,3-diol, 2,6,6-trimethyl-, (1s,2s,3r,5s)-

4. (+)-2-hydroxyisopinocampheol

5. 18680-27-8

6. (1s,2s,3r,5s)-(+)-2,6,6-trimethylbicyclo(3.1.1)heptane-2,3-diol

7. Bicyclo(3.1.1)heptane-2,3-diol, 2,6,6-trimethyl-, (1s,2s,3r,5s)-

8. (1s,2s,3r,5s)-(+)-2,3-pinanediol

9. (1s,2s,3r,5s)-(+)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol

2.4 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 170.25 g/mol
Molecular Formula C10H18O2
XLogP31.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area40.5
Heavy Atom Count12
Formal Charge0
Complexity212
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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