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N-Allyl-N-demethyl-14-hydroxy-(+)-dihydrocodeinone

CAT: 0572-TRC-N400520-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-N400520-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
131830-09-6
Hazard Statement
No Data Available
Smiles
COc1ccc2C[C@@H]3N(CC=C)CC[C@]45[C@H](Oc1c24)C(=O)CC[C@]35O
Molecular Formula
C20 H23 N O4
Molecular Weight
341.401
InChI
InChI=1S/C20H23NO4/c1-3-9-21-10-8-19-16-12-4-5-14(24-2)17(16)25-18(19)13(22)6-7-20(19,23)15(21)11-12/h3-5,15,18,23H,1,6-11H2,2H3/t15-,18+,19+,20-/m0/s1
Additionnal Information
IUPAC name: (4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
Shipping Conditions
Room Temperature

Chemical Information

N-Allyl-N-demethyl-14-hydroxy-(+)-dihydrocodeinone
CAS Number131830-09-6
PubChem CID118533933
IUPAC Name(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
Molecular FormulaC20H23NO4
Molecular Weight341.4
XLogP2.4
Topological Polar Surface Area59
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count25
Formal Charge0
Complexity609
SMILES
COC1=C2C3=C(C[C@H]4[C@@]5([C@@]3(CCN4CC=C)[C@H](O2)C(=O)CC5)O)C=C1
InChI
InChI=1S/C20H23NO4/c1-3-9-21-10-8-19-16-12-4-5-14(24-2)17(16)25-18(19)13(22)6-7-20(19,23)15(21)11-12/h3-5,15,18,23H,1,6-11H2,2H3/t15-,18+,19+,20-/m0/s1
InChIKey
SSVPTPGFVKXIRF-OBZTUIKSSA-N
Chemical Structure
2D Structure
2D structure of N-Allyl-N-demethyl-14-hydroxy-(+)-dihydrocodeinone
CAS: 131830-09-6
CID: 118533933
Formula: C20H23NO4
MW: 341.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight341.4
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass341.16270821
Monoisotopic Mass341.16270821
Topological Polar Surface Area59 Ų
Heavy Atom Count25
Formal Charge0
Complexity609
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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