CAS 18680-27-8

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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

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 Formula	C₁₀H₁₈O₂
Molecular Weight	170.25 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	40.5
Heavy Atom Count	12
Formal Charge	0
Complexity	212
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1