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6 alpha-Oxycodol

CAT: 1596-AR-O08882-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-O08882-01Size:10 Units
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CAS Number
7183-69-9
Synonyms
(4R,4aS,7S,7aR,12bS) -9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
Molecular Formula
C18H23NO4
API Name
Oxycodone

Chemical Information

6alpha-Oxycodol
CAS Number7183-69-9
PubChem CID5360241
IUPAC Name(4R,4aS,7S,7aR,12bS)-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
Molecular FormulaC18H23NO4
Molecular Weight317.4
XLogP-0.8
Topological Polar Surface Area62.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count23
Formal Charge0
Complexity515
SMILES
CN1CC[C@]23[C@@H]4[C@H](CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O)O
InChI
InChI=1S/C18H23NO4/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/h3-4,11,13,16,20-21H,5-9H2,1-2H3/t11-,13+,16-,17-,18+/m0/s1
InChIKey
LHTAJTFGGUDLRH-QMVVXIJUSA-N
Chemical Structure
2D Structure
2D structure of 6alpha-Oxycodol
CAS: 7183-69-9
CID: 5360241
Formula: C18H23NO4
MW: 317.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight317.4
XLogP3-0.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass317.16270821
Monoisotopic Mass317.16270821
Topological Polar Surface Area62.2 Ų
Heavy Atom Count23
Formal Charge0
Complexity515
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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