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10alpha-Hydroxycodeine (1mg/ml in Acetonitrile)

CAT: 0572-TRC-KIT4930-1X1MLSize: 1 mLDry Ice: NoHazardous: No
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CAT#:0572-TRC-KIT4930-1X1MLSize:1 mL
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
16589-96-1
Synonyms
Morphinan-6alpha,10alpha-diol, 7,8-didehydro-4,5alpha-epoxy-3-methoxy-17-methyl- (8CI); (5alpha,6alpha,10alpha)-7,8-Didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6,10-dio; Codeine Monohydrate Impurity E as α-Isomer; Codeine Impurity E as α-Isomer
Hazard Statement
No Data Available
Smiles
COc1ccc2[C@H](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,13S)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,13-diol

Chemical Information

10alpha-Hydroxycodeine
CAS Number16589-96-1
PubChem CID54541127
IUPAC Name(4S,4aR,7S,7aR,12bS,13S)-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]1[C@H](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-QYCRFYRPSA-N
Chemical Structure
2D Structure
2D structure of 10alpha-Hydroxycodeine
CAS: 16589-96-1
CID: 54541127
Formula: C18H21NO4
MW: 315.4
Interactive 3D Structure
Loading 3D structure...
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 Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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