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O-Ethyl Narcotoline

CAT: 0572-TRC-E415140-75MGSize: 75 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E415140-75MGSize:75 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
33469-85-1
Synonyms
O-Ethylnarcotoline; 1,3-Dioxolo[4,5-g]isoquinoline, 1(3H)-isobenzofuranone derivative; 8-Ethylnarcotoline;
Hazard Statement
No Data Available
Smiles
[H][C@@]1(C2=C(C3=C(C=C2CCN1C)OCO3)OCC)[C@]4([H])C5=CC=C(C(OC)=C5C(O4)=O)OC
Molecular Formula
C23H25NO7
Molecular Weight
427.45
InChI
InChI=1S/C23H25NO7/c1-5-28-22-16-12(10-15-21(22)30-11-29-15)8-9-24(2)18(16)19-13-6-7-14(26-3)20(27-4)17(13)23(25)31-19/h6-7,10,18-19H,5,8-9,11H2,1-4H3/t18-,19+/m1/s1
Additionnal Information
IUPAC name: (S)-3-((R)-4-ethoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxyisobenzofuran-1(3H)-one
Shipping Conditions
Room Temperature

Chemical Information

O-Ethyl Narcotoline
CAS Number33469-85-1
PubChem CID171381840
IUPAC Name(3S)-3-[(5R)-4-ethoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one
Molecular FormulaC23H25NO7
Molecular Weight427.4
XLogP3.1
Topological Polar Surface Area75.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity662
SMILES
CCOC1=C2[C@@H](N(CCC2=CC3=C1OCO3)C)[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4
InChI
InChI=1S/C23H25NO7/c1-5-28-22-16-12(10-15-21(22)30-11-29-15)8-9-24(2)18(16)19-13-6-7-14(26-3)20(27-4)17(13)23(25)31-19/h6-7,10,18-19H,5,8-9,11H2,1-4H3/t18-,19+/m1/s1
InChIKey
KNVBQUNHUHZXMT-MOPGFXCFSA-N
Chemical Structure
2D Structure
2D structure of O-Ethyl Narcotoline
CAS: 33469-85-1
CID: 171381840
Formula: C23H25NO7
MW: 427.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight427.4
XLogP33.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass427.16310214
Monoisotopic Mass427.16310214
Topological Polar Surface Area75.7 Ų
Heavy Atom Count31
Formal Charge0
Complexity662
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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