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Quininone

CAT: 0926-AAA08431-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-AAA08431-01Size:50 mg
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CAS Number
84-31-1
Smiles
COC1=CC2=C (C=CN=C2C=C1) C (=O) C3CC4CCN3CC4C=C
Molecular Formula
C20H22N2O2
Molecular Weight
322.4 g/mol
Controlled
No

Chemical Information

(8alpha)-6'-Methoxycinchonan-9-one

RN given refers to cpd without isomeric designation; converted from quinidine by resting cells of Hansenula anomala

CAS Number84-31-1
PubChem CID10969332
IUPAC Name[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanone
Molecular FormulaC20H22N2O2
Molecular Weight322.4
XLogP3.4
Topological Polar Surface Area42.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count24
Formal Charge0
Complexity494
SMILES
COC1=CC2=C(C=CN=C2C=C1)C(=O)[C@@H]3C[C@@H]4CCN3C[C@@H]4C=C
InChI
InChI=1S/C20H22N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19H,1,7,9-10,12H2,2H3/t13-,14-,19-/m0/s1
InChIKey
SRFCUPVBYYAMIL-NJSLBKSFSA-N
Chemical Structure
2D Structure
2D structure of (8alpha)-6'-Methoxycinchonan-9-one
CAS: 84-31-1
CID: 10969332
Formula: C20H22N2O2
MW: 322.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight322.4
XLogP33.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass322.168127949
Monoisotopic Mass322.168127949
Topological Polar Surface Area42.4 Ų
Heavy Atom Count24
Formal Charge0
Complexity494
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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