CAS 3861-72-1

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Also known as: Dihydrothebacone, Dihydrocodeine 6-acetate, 3861-72-1, Codeine, acetyldihydro-, 7,8-dihydrocodeine acetate, Acetyldihydrokodein

Molecular Formula

C₂₀H₂₅NO₄

Molecular Weight

343.4 g/mol

InChI Key

LGGDXXJAGWBUSL-BKRJIHRRSA-N

FDA UNII

SGY1T84P34

1 2D Structure

CAS 3861-72-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate

2.1.2 InChI

InChI=1S/C20H25NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6,13-14,16,19H,5,7-10H2,1-3H3/t13-,14+,16-,19-,20-/m0/s1

2.1.3 InChI Key

LGGDXXJAGWBUSL-BKRJIHRRSA-N

2.1.4 Canonical SMILES

CC(=O)OC1CCC2C3CC4=C5C2(C1OC5=C(C=C4)OC)CCN3C

2.1.5 Isomeric SMILES

CC(=O)O[C@H]1CC[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)OC)CCN3C

2.2 Other Identifiers

2.2.1 UNII

SGY1T84P34

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Dihydrothebacone

2. Dihydrocodeine 6-acetate

3. 3861-72-1

4. Codeine, Acetyldihydro-

5. 7,8-dihydrocodeine Acetate

6. Acetyldihydrokodein

7. Acetyldihydrokodein [czech]

8. Acetylcodone

9. Dea No. 9051

10. Einecs 223-377-5

11. Codeine, Dihydro-, Acetate

12. Unii-sgy1t84p34

13. Sgy1t84p34

14. O-acetyldihydrocodeine

15. 4,5alpha-epoxy-3-methoxy-17-methylmorphinan-6alpha-yl Acetat

16. (5alpha,6alpha)-4,5-epoxy-3-methoxy-17-methylmorphinan-6-yl Acetate

17. Morphinan-6-alpha-ol, 4,5-alpha-epoxy-3-methoxy-17-methyl-, Acetate

18. Morphinan-6-alpha-ol, 4,5-epoxy-3-methoxy-17-methyl-, Acetate (ester), (5alpha,6alpha)-

19. [(4r,4ar,7s,7ar,12bs)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] Acetate

20. Chembl3092041

21. Dtxsid30191930

22. Chebi:135453

23. Ids-na-002(sect.-2)

24. Acetyldihydrocodeine [who-dd]

25. Db01538

26. Codeine, Dihydro-, Acetate (6ci,7ci)

27. Ls-91971

28. Q4673302

29. 3-methoxy-6-acetoxy-(5.alpha.,6.alpha.)-7,8-didehydro-4,5-epoxy-17-methylmorphinan

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₅NO₄
Molecular Weight	343.4 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	48
Heavy Atom Count	25
Formal Charge	0
Complexity	568
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1