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10-Hydroxycodeine (1mg/ml in Acetonitrile)

CAT: 0572-TRC-KIT5000-1X1MLSize: 1 mLDry Ice: NoHazardous: No
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CAT#:0572-TRC-KIT5000-1X1MLSize:1 mL
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CAS Number
1777-89-5
Synonyms
(5α,6α)-7,8-didehydro-4,5-epoxy-3-methoxy-17-methyl-morphinan-6,10-diol; Codeine, 10-hydroxy- (7CI); Morphinan-6α,10-diol, 7,8-didehydro-4,5α-epoxy-3-methoxy-17-methyl- (8CI); 10-Hydroxycodeine; NSC 63826; Codeine Imp. E (EP)
Hazard Statement
No Data Available
Smiles
COc1ccc2C(O)[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CCN3C
Molecular Formula
C18 H21 N O4
Molecular Weight
315.36
InChI
InChI=1S/C18H21NO4/c1-19-8-7-18-10-4-5-11(20)17(18)23-16-12(22-2)6-3-9(13(16)18)15(21)14(10)19/h3-6,10-11,14-15,17,20-21H,7-8H2,1-2H3/t10-,11-,14-,15?,17-,18-/m0/s1
Additionnal Information
IUPAC name: (4S,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,13-diol

Chemical Information

10-Hydroxycodeine
CAS Number1777-89-5
PubChem CID12310665
IUPAC Name(4S,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,13-diol
Molecular FormulaC18H21NO4
Molecular Weight315.4
XLogP0
Topological Polar Surface Area62.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count23
Formal Charge0
Complexity539
SMILES
CN1CC[C@]23[C@@H]4[C@H]1C(C5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O)O
InChI
InChI=1S/C18H21NO4/c1-19-8-7-18-10-4-5-11(20)17(18)23-16-12(22-2)6-3-9(13(16)18)15(21)14(10)19/h3-6,10-11,14-15,17,20-21H,7-8H2,1-2H3/t10-,11-,14-,15?,17-,18-/m0/s1
InChIKey
ZDGQZOCAKDGPRA-NMDMOAIDSA-N
Chemical Structure
2D Structure
2D structure of 10-Hydroxycodeine
CAS: 1777-89-5
CID: 12310665
Formula: C18H21NO4
MW: 315.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight315.4
XLogP30
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass315.14705815
Monoisotopic Mass315.14705815
Topological Polar Surface Area62.2 Ų
Heavy Atom Count23
Formal Charge0
Complexity539
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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