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(3R)-3-Hydroxy Quinine

CAT: 0572-TRC-H953245-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H953245-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
128241-59-8
Hazard Statement
No Data Available
Smiles
COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3C[C@@]4(O)C=C)c2c1
Molecular Formula
C20 H24 N2 O3
Molecular Weight
340.42
InChI
InChI=1S/C20H24N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h3-6,8,11,13,18-19,23-24H,1,7,9-10,12H2,2H3/t13-,18-,19+,20-/m0/s1
Additionnal Information
IUPAC name: (2S,4S,5R)-5-ethenyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-5-ol
Shipping Conditions
Room Temperature

Chemical Information

(3R)-3-Hydroxy Quinine
CAS Number128241-59-8
PubChem CID13217485
IUPAC Name(3R,4S,6S)-3-ethenyl-6-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
Molecular FormulaC20H24N2O3
Molecular Weight340.4
XLogP1.8
Topological Polar Surface Area65.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count25
Formal Charge0
Complexity501
SMILES
COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@]4(C=C)O)O
InChI
InChI=1S/C20H24N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h3-6,8,11,13,18-19,23-24H,1,7,9-10,12H2,2H3/t13-,18-,19+,20-/m0/s1
InChIKey
BSRUJCFCZKMFMB-JZOCTASASA-N
Chemical Structure
2D Structure
2D structure of (3R)-3-Hydroxy Quinine
CAS: 128241-59-8
CID: 13217485
Formula: C20H24N2O3
MW: 340.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight340.4
XLogP31.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass340.17869263
Monoisotopic Mass340.17869263
Topological Polar Surface Area65.8 Ų
Heavy Atom Count25
Formal Charge0
Complexity501
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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