047H721

Synopsis, Chemistry

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Also known as: 24047-72-1, (1r,2r,5r)-(+)-2-hydroxy-3-pinanone, Bicyclo[3.1.1]heptan-3-one, 2-hydroxy-2,6,6-trimethyl-, (1r,2r,5r)-, (1r,2r,5r)-2-hydroxy-3-pinanone, (+)-(1r,2r,5r)-2-hydroxy-3-pinanone, (+)-2-hydroxy-3-pinanone

Molecular Formula

C₁₀H₁₆O₂

Molecular Weight

168.23 g/mol

InChI Key

VZRRCQOUNSHSGB-BRDIYROLSA-N

FDA UNII

HY8XY57CHN

1 2D Structure

047H721

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,2R,5R)-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one

2.1.2 InChI

InChI=1S/C10H16O2/c1-9(2)6-4-7(9)10(3,12)8(11)5-6/h6-7,12H,4-5H2,1-3H3/t6-,7-,10-/m1/s1

2.1.3 InChI Key

VZRRCQOUNSHSGB-BRDIYROLSA-N

2.1.4 Canonical SMILES

CC1(C2CC1C(C(=O)C2)(C)O)C

2.1.5 Isomeric SMILES

C[C@]1([C@@H]2C[C@@H](C2(C)C)CC1=O)O

2.2 Other Identifiers

2.2.1 UNII

HY8XY57CHN

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 24047-72-1

2. (1r,2r,5r)-(+)-2-hydroxy-3-pinanone

3. Bicyclo[3.1.1]heptan-3-one, 2-hydroxy-2,6,6-trimethyl-, (1r,2r,5r)-

4. (1r,2r,5r)-2-hydroxy-3-pinanone

5. (+)-(1r,2r,5r)-2-hydroxy-3-pinanone

6. (+)-2-hydroxy-3-pinanone

7. (+)-2-hydroxypinocamphone

8. (1r,4r,5r)-4-hydroxy-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one

9. Hy8xy57chn

10. (1r,2r,5r)-hydroxypinanone

11. Schembl1171547

12. Zinc389859

13. Amy14849

14. Mfcd00191522

15. Stl570269

16. Akos015855447

17. Cs-w017795

18. As-71340

19. (+)-2.alpha.-hydroxy-3-pinanone

20. (1r,2r.5r)-(+)-2-hydroxy-3-pinanone

21. 2-hydroxypinocamphone, (1r,2r,5r)-(+)-

22. H0862

23. Oxypinocamphone, (1r,2r,5r)-(+)-

24. 2.alpha.-hydroxy-10.beta.-pinan-3-one

25. 047h721

26. A878036

27. (+)-2.alpha.-hydroxy-10.beta.-pinan-3-one

28. (1r,2r,5r)-(+)-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one

29. (1r,2r,5r)-2-hydroxy-2,6,6-trimethyl-bicyclo[3.1.1]heptan-3-one

30. Bicyclo(3.1.1)heptan-3-one, 2-hydroxy-2,6,6-trimethyl-, (1r-(1.alpha.,2.alpha.,5.alpha.))-

2.4 Create Date

2006-05-23

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₆O₂
Molecular Weight	168.23 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	168.115029749 g/mol
Monoisotopic Mass	168.115029749 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	244
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1