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Also known as: 10399-13-0, Methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate, Methyl alpha-cyclohexylmandelate, Cyclohexylmandelic acid methyl ester, Methyl 2-cyclohexyl-2-hydroxyphenylacetate, Methyl cyclohexyl mandelate
Molecular Formula
C15H20O3
Molecular Weight
248.32  g/mol
InChI Key
SPTZOODMHSABLY-UHFFFAOYSA-N
FDA UNII
3B92G18V2B

CAS 10399-13-0
1 2D Structure

CAS 10399-13-0

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
2.1.2 InChI
InChI=1S/C15H20O3/c1-18-14(16)15(17,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2,4-5,8-9,13,17H,3,6-7,10-11H2,1H3
2.1.3 InChI Key
SPTZOODMHSABLY-UHFFFAOYSA-N
2.1.4 Canonical SMILES
COC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O
2.2 Other Identifiers
2.2.1 UNII
3B92G18V2B
2.3 Synonyms
2.3.1 MeSH Synonyms

1. Mchpg

2.3.2 Depositor-Supplied Synonyms

1. 10399-13-0

2. Methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

3. Methyl Alpha-cyclohexylmandelate

4. Cyclohexylmandelic Acid Methyl Ester

5. Methyl 2-cyclohexyl-2-hydroxyphenylacetate

6. Methyl Cyclohexyl Mandelate

7. Oxybutynin Related Compound B

8. 3b92g18v2b

9. Methyl (rs)-2-cyclohexyl-2-hydroxy-2-phenylacetate (phenylcyclohexylglycolic Acid Methyl Ester)

10. Unii-3b92g18v2b

11. Oxybutynin Impurity

12. Einecs 233-862-3

13. Methyl 2-hydroxy-2-cyclohexyl-2-phenylacetate

14. Methyl 2-cyclohexyl-2-hydroxy-phenylacetate

15. Schembl1610849

16. Dtxsid60864261

17. Bcp12174

18. Mfcd00269807

19. Stl581863

20. Akos015914952

21. Methyl Cyclohexyl(hydroxy)phenylacetate

22. Ac-24404

23. As-19702

24. Cyclohexylphenylglycolic Acid Methyl Ester

25. Methyl .alpha.-cyclohexylmandelate

26. Phenylcyclohexylglycolic Acid Methyl Ester

27. Cs-0214633

28. Cyclohexyl Mandelic Acid Methyl Ester

29. Ft-0628700

30. Methyl2-cyclohexyl-2-hydroxy-2-phenylacetate

31. (+/-)-methyl Cyclohexylphenylglycolate

32. D95815

33. Oxybutynin Related Compound B [usp-rs]

34. A800870

35. Methyl Alpha-cyclohexyl-alpha-hydroxybenzeneacetate

36. Methyl Ester Of Phenylcyclohexylglycolic Acid

37. Oxybutynin Related Compound B [usp Impurity]

38. W-108833

39. Q27256996

40. Methyl .alpha.-cyclohexyl-.alpha.-phenylglycolate

41. Methyl 2-(6-cyclohexyl-6-hydroxycyclohexa-2,4-dien-1-yl)acetate

42. Benzeneacetic Acid, .alpha.-cyclohexyl-.alpha.-hydroxy-, Methyl Ester

2.4 Create Date
2005-07-19
3 Chemical and Physical Properties
Molecular Weight 248.32 g/mol
Molecular Formula C15H20O3
XLogP33.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass248.14124450 g/mol
Monoisotopic Mass248.14124450 g/mol
Topological Polar Surface Area46.5 Ų
Heavy Atom Count18
Formal Charge0
Complexity278
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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