CAS 508-54-3

Chemistry

Chemistry

Also known as: 508-54-3, 14-hydroxycodeinone, Codeinone, 14-hydroxy-, 91138f771g, 14-hydroxy codeinone, Unii-91138f771g

Molecular Formula

C₁₈H₁₉NO₄

Molecular Weight

313.3 g/mol

InChI Key

YYCRAERBSFHMPL-XFKAJCMBSA-N

FDA UNII

91138F771G

hydroxycodeinone is a natural product found in Papaver bracteatum with data available.

1 2D Structure

CAS 508-54-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

2.1.2 InChI

InChI=1S/C18H19NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-6,13,16,21H,7-9H2,1-2H3/t13-,16+,17+,18-/m1/s1

2.1.3 InChI Key

YYCRAERBSFHMPL-XFKAJCMBSA-N

2.1.4 Canonical SMILES

CN1CCC23C4C(=O)C=CC2(C1CC5=C3C(=C(C=C5)OC)O4)O

2.1.5 Isomeric SMILES

CN1CC[C@]23[C@@H]4C(=O)C=C[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O

2.2 Other Identifiers

2.2.1 UNII

91138F771G

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 14-hydroxycodeinone

2. Hydroxycodeinone, (5beta,9alpha,13alpha,14alpha)-isomer

2.3.2 Depositor-Supplied Synonyms

1. 508-54-3

2. 14-hydroxycodeinone

3. Codeinone, 14-hydroxy-

4. 91138f771g

5. 14-hydroxy Codeinone

6. Unii-91138f771g

7. Einecs 208-085-8

8. Brn 4552573

9. Schembl38000

10. Hydroxycodeinone [mi]

11. 14.beta.-hydroxycodeinone

12. Dtxsid801316557

13. Oxycodone Related Compound A

14. Zinc14447051

15. (5alpha)-7,8-didehydro-4,5-epoxy-14-hydroxy-3-methoxy-17-methylmorphinan-6-one

16. Oxycodone Related Compound A Cii

17. Oxycodone Related Compound A [usp-rs]

18. Codeine Monohydrate Impurity K [ep Impurity]

19. Oxycodone Related Compound A [usp Impurity]

20. Q27271360

21. Oxycodone Hydrochloride Impurity D [ep Impurity]

22. Codeine Hydrochloride Dihydrate Impurity K [ep Impurity]

23. Codeine Phosphate Hemihydrate Impurity K [ep Impurity]

24. (5.alpha.)-7,8-didehydro-4,5-epoxy-14-hydroxy-3-methoxy-17-methylmorphinan-6-one

25. Morphinan-6-one, 7,8-didehydro-4,5-epoxy-14-hydroxy-3-methoxy-17-methyl-, (5-alpha)-

26. (4r,4as,7ar,12bs)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one

27. 7,8-didehydro-4,5alpha-epoxy-14-hydroxy-3-methoxy-17-methylmorphinan-6-one (14-hydroxycodeinone)

28. Morphinan-6-one, 7,8-didehydro-4,5-epoxy-14-hydroxy-3-methoxy-17-methyl-, (5-.alpha.)-

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₉NO₄
Molecular Weight	313.3 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	313.13140809 g/mol
Monoisotopic Mass	313.13140809 g/mol
Topological Polar Surface Area	59 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	592
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

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