CAS 57664-96-7

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Also known as: 57664-96-7, (5alpha)-4,5-epoxy-14-hydroxy-3-methoxymorphinan-6-one, Chembl3527426, Morphinan-6-one, 4,5-epoxy-14-hydroxy-3-methoxy-, (5alpha)-, 95q949779d, (4r,4as,7ar,12bs)-4a-hydroxy-9-methoxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

Molecular Formula

C₁₇H₁₉NO₄

Molecular Weight

301.34 g/mol

InChI Key

RIKMCJUNPCRFMW-ISWURRPUSA-N

FDA UNII

95Q949779D

1 2D Structure

CAS 57664-96-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

2.1.2 InChI

InChI=1S/C17H19NO4/c1-21-11-3-2-9-8-12-17(20)5-4-10(19)15-16(17,6-7-18-12)13(9)14(11)22-15/h2-3,12,15,18,20H,4-8H2,1H3/t12-,15+,16+,17-/m1/s1

2.1.3 InChI Key

RIKMCJUNPCRFMW-ISWURRPUSA-N

2.1.4 Canonical SMILES

COC1=C2C3=C(CC4C5(C3(CCN4)C(O2)C(=O)CC5)O)C=C1

2.1.5 Isomeric SMILES

COC1=C2C3=C(C[C@@H]4[C@]5([C@]3(CCN4)[C@@H](O2)C(=O)CC5)O)C=C1

2.2 Other Identifiers

2.2.1 UNII

95Q949779D

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 57664-96-7

2. (5alpha)-4,5-epoxy-14-hydroxy-3-methoxymorphinan-6-one

3. Chembl3527426

4. Morphinan-6-one, 4,5-epoxy-14-hydroxy-3-methoxy-, (5alpha)-

5. 95q949779d

6. (4r,4as,7ar,12bs)-4a-hydroxy-9-methoxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

7. Oxykodon

8. Unii-95q949779d

9. Einecs 260-887-7

10. Morphinan-6-one, 4,5-epoxy-14-hydroxy-3-methoxy-, (5.alpha.)-

11. Schembl4705032

12. Dtxsid60973261

13. Chebi:168092

14. Zinc2572820

15. Bdbm50505669

16. Norcodeinone, Dihydro-14-hydroxy-

17. Q27271817

18. Oxycodone Hydrochloride Impurity C [ep Impurity]

19. Morphinan-6-one, 4,5-epoxy-14-hydroxy-3-methoxy-, (5alpha)- (9ci)

20. (1s,5r,13r,17s)-17-hydroxy-10-methoxy-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-14-one

21. (4r,4as,7ar,12bs)-4a-hydroxy-9-methoxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzouro[3,2-e]isoquinolin-7-one

22. (4r,4as,7ar,12bs)-4a-hydroxy-9-methoxy-2,3,4,4a,5,6-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7(7ah)-one

2.4 Create Date

2005-06-01

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₉NO₄
Molecular Weight	301.34 g/mol
XLogP3	0.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	301.13140809 g/mol
Monoisotopic Mass	301.13140809 g/mol
Topological Polar Surface Area	67.8 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	525
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