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Chemistry

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Also known as: 498-71-5, 5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-enol, Soberol, Sobrepin, 5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol, 5-hydroxy-alpha,alpha,4-trimethylcyclohex-3-ene-1-methanol

Molecular Formula

C₁₀H₁₈O₂

Molecular Weight

170.25 g/mol

InChI Key

OMDMTHRBGUBUCO-UHFFFAOYSA-N

trans-p-menth-6-ene-2,8-diol is a natural product found in Cyperus with data available.

1 2D Structure

Soberol

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol

2.1.2 InChI

InChI=1S/C10H18O2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h4,8-9,11-12H,5-6H2,1-3H3

2.1.3 InChI Key

OMDMTHRBGUBUCO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CCC(CC1O)C(C)(C)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 1-methyl-4-(2-hydroxyisopropyl)cyclohex-1,2-en-6-ol

2. 1-methyl-alpha-hydroxyisopropylcyclohexenol-6

3. Sobrepin

4. Sobrerol, (+-)-isomer

2.2.2 Depositor-Supplied Synonyms

1. 498-71-5

2. 5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-enol

3. Soberol

4. Sobrepin

5. 5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol

6. 5-hydroxy-alpha,alpha,4-trimethylcyclohex-3-ene-1-methanol

7. (+/-)-1-hydroxyisodihydrocarveol

8. Pinol Hydrate

9. Pinolhydrat

10. 6,8-carvomenthenediol; Nsc 408849; Pinol Hydrate; Sobrepin

11. Cyclidrol

12. D,l-trans-sobrerol; Dl-sobrerol; Trans-6-hydroxy-alpha-terpineol

13. 1,2-cyclohexanediol, 1-methyl-4-(1-methylethenyl)-, (1alpha,2alpha,4beta)- (9ci); 1,2-cyclohexanediol, 1-methyl-4-(1-methylethenyl)-, (1alpha,2alpha,4beta)-(+/-)-

14. Ccris 7135

15. 6,8-carvomenthendiol

16. 42370-41-2

17. Einecs 207-868-1

18. Ai3-23138

19. Mucoflux (tn)

20. Sobrepin (tn)

21. Nciopen2_000885

22. Oprea1_276529

23. Schembl1649171

24. Chembl2228862

25. Dtxsid90871701

26. Chebi:134802

27. (1s)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol

28. Nsc43652

29. Nsc74541

30. 3-cyclohexene-1-methanol, 5-hydroxy-.alpha.,.alpha.,4-trimethyl-

31. 3-cyclohexene-1-methanol, 5-hydroxy-alpha,alpha,4-trimethyl-, (+/-)

32. Nsc-43652

33. Nsc-74541

34. Nsc408849

35. Akos006230491

36. P-menth-6-ene-2,8-diol, ( )-

37. Nsc-408849

38. Db-050902

39. Ft-0630625

40. D08520

41. 6,8-carvomenthenedioll-p-methene-6,8-diolpinol Hydrate

42. 5-hydroxy-.alpha.,.alpha.,4-trimethyl-3-cyclohexene-1-methanol

43. 3-cyclohexene-1-methanol, 5-hydroxy-.alpha.,.alpha.,4-trimethyl-, Trans-( )-

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₈O₂
Molecular Weight	170.25 g/mol
XLogP3	0.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	170.130679813 g/mol
Monoisotopic Mass	170.130679813 g/mol
Topological Polar Surface Area	40.5 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	194
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Expectorants

Agents that increase mucous excretion. Mucolytic agents, that is drugs that liquefy mucous secretions, are also included here. (See all compounds classified as Expectorants.)

4.2 ATC Code

R - Respiratory system

R05 - Cough and cold preparations

R05C - Expectorants, excl. combinations with cough suppressants

R05CB - Mucolytics

R05CB07 - Sobrerol

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