CAS 467-13-0

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CHEMISTRY

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Also known as: 6-codeinone, 467-13-0, Unii-22b5aw0ann, Einecs 207-386-1, 22b5aw0ann, (5alpha)-7,8-didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-one

Molecular Formula

C₁₈H₁₉NO₃

Molecular Weight

297.3 g/mol

InChI Key

XYYVYLMBEZUESM-CMKMFDCUSA-N

FDA UNII

22B5AW0ANN

Codeinone is a natural product found in Papaver somniferum with data available.

1 2D Structure

CAS 467-13-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1

2.1.3 InChI Key

XYYVYLMBEZUESM-CMKMFDCUSA-N

2.1.4 Canonical SMILES

CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)C=C4

2.1.5 Isomeric SMILES

CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3C(=O)C=C4

2.2 Other Identifiers

2.2.1 UNII

22B5AW0ANN

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 6-codeinone

2. 6-codeinone, 2-t-labeled, (5alpha)-isomer

2.3.2 Depositor-Supplied Synonyms

1. 6-codeinone

2. 467-13-0

3. Unii-22b5aw0ann

4. Einecs 207-386-1

5. 22b5aw0ann

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

7. Brn 0094188

8. Chebi:18399

9. 4-27-00-03599 (beilstein Handbook Reference)

10. Morphinan-6-one, 7,8-didehydro-4,5-alpha-epoxy-3-methoxy-17-methyl-

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

12. (4r,4ar,7ar,12bs)-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

13. 3-methoxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-6-one

14. 6-oxocodeine

15. (-)-codeinone

16. Schembl100655

17. Chembl257627

18. Dtxsid70196909

19. Xyyvylmbezuesm-cmkmfdcusa-n

20. Hydrocodone Hydrog. Tartrate Imp. E

21. Ls-92114

22. C06171

23. Codeine Monohydrate Impurity I [ep Impurity]

24. Q4918787

25. Codeine Hydrochloride Dihydrate Impurity I [ep Impurity]

26. Codeine Phosphate Hemihydrate Impurity I [ep Impurity]

27. Hydrocodone Hydrogen Tartrate 2.5-hydrate Impurity E [ep Impurity]

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

29. Morphinan-6-one, 7,8-didehydro-4,5.alpha.-epoxy-3-methoxy-17-methyl-

2.4 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₉NO₃
Molecular Weight	297.3 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	38.8
Heavy Atom Count	22
Formal Charge	0
Complexity	547
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