Cas no 467-98-1 (Morphinan-6-one,7,8-didehydro-4-hydroxy-3-methoxy-17-methyl-)
467-98-1 structure
Product Name:Morphinan-6-one,7,8-didehydro-4-hydroxy-3-methoxy-17-methyl-
CAS No:467-98-1
MF:C18H21NO3
MW:299.364245176315
CID:330582
PubChem ID:11055653
Update Time:2025-04-19
Morphinan-6-one,7,8-didehydro-4-hydroxy-3-methoxy-17-methyl- Chemical and Physical Properties
Names and Identifiers
-
- Morphinan-6-one,7,8-didehydro-4-hydroxy-3-methoxy-17-methyl-
- Thebainone
- 4-Hydroxy-3-methoxy-17-methyl-morphin-7-en-6-on
- 4-hydroxy-3-methoxy-17-methyl-morphin-7-en-6-one
- 7,8-Didehydro-4-hydroxy-3-methoxy-17-methylmorphinan-6-one
- Thebainone a
- (1S,9R,10R)-3-hydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
- THEBAINONE [MI]
- Thebainone (1mg/ml in Acetonitrile)
- Q27258369
- SCHEMBL8819854
- 141901-28-2
- 410TP47E6I
- DTXSID60878328
- Morphinan-6-one, 7,8-didehydro-4-hydroxy-3-methoxy-17-methyl-
- UNII-410TP47E6I
- 467-98-1
- -rel-(4aS,10R,10aR)-5-Hydroxy-6-methoxy-11-methyl-10,10a-dihydro-4H-10,4a-(epiminoethano)phenanthren-3(9H)-one
- (-)-Thebainone A
- DTXSID30871649
-
- Inchi： 1S/C18H21NO3/c1-19-8-7-18-10-12(20)4-5-13(18)14(19)9-11-3-6-15(22-2)17(21)16(11)18/h3-6,13-14,21H,7-10H2,1-2H3/t13-,14+,18-/m0/s1
- InChI Key： SLJDAVMWFVYEFI-IYOUNJFTSA-N
- SMILES： OC1=C(C=CC2C[C@@H]3[C@@H]4C=CC(C[C@@]4(C=21)CCN3C)=O)OC
Computed Properties
- Exact Mass: 299.15200
- Monoisotopic Mass: 299.15214353g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 22
- Rotatable Bond Count: 1
- Complexity: 505
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 3
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2
- Topological Polar Surface Area: 49.8?2
Experimental Properties
- Density: 1.1613 (rough estimate)
- Melting Point: 142-144°C
- Boiling Point: 440.69°C (rough estimate)
- Refractive Index: 1.5740 (estimate)
- PSA: 49.77000
- LogP: 1.98190
- Specific Rotation: D28 -47° (c = 1.16 in 95% alc)
Morphinan-6-one,7,8-didehydro-4-hydroxy-3-methoxy-17-methyl- Related Literature
-
1. The Morphine–Thebaine group of alkaloids. Part IV. The structure of the thebainone methines and of thebainone-CK. W. Bentley,H. M. E. Cardwell J. Chem. Soc. 1955 3245
-
2. 172. The Morphine–Thebaine group of alkaloids. Part I. The isomerism of the thebainonesK. W. Bentley,A. E. Wain J. Chem. Soc. 1952 967
-
3. Reaction of thebainone-A enol methyl ether with benzoquinoneJ. B. Taylor J. Chem. Soc. C 1968 1506
-
K. W. Bentley,J. W. Lewis,J. B. Taylor J. Chem. Soc. C 1969 1945
-
K. W. Bentley,D. G. Hardy,B. Meek,J. B. Taylor,J. J. Brown,G. O. Morton J. Chem. Soc. C 1969 2229
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