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9-Acetoxyrubanone

CAT: 0024-sc-207213Size: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-207213Size:2.5 mg
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CAS Number
60723-43-5

Chemical Information

9-Acetoxy Rubanone
CAS Number60723-43-5
PubChem CID10861157
IUPAC Name[(S)-(6-methoxyquinolin-4-yl)-[(2R,4S)-5-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] acetate
Molecular FormulaC20H22N2O4
Molecular Weight354.4
XLogP2.1
Topological Polar Surface Area68.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count26
Formal Charge0
Complexity554
SMILES
CC(=O)O[C@H]([C@H]1C[C@@H]2CCN1CC2=O)C3=C4C=C(C=CC4=NC=C3)OC
InChI
InChI=1S/C20H22N2O4/c1-12(23)26-20(18-9-13-6-8-22(18)11-19(13)24)15-5-7-21-17-4-3-14(25-2)10-16(15)17/h3-5,7,10,13,18,20H,6,8-9,11H2,1-2H3/t13-,18+,20-/m0/s1
InChIKey
JYRRDLVMUWTZKM-VIZZQPHQSA-N
Chemical Structure
2D Structure
2D structure of 9-Acetoxy Rubanone
CAS: 60723-43-5
CID: 10861157
Formula: C20H22N2O4
MW: 354.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight354.4
XLogP32.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass354.15795719
Monoisotopic Mass354.15795719
Topological Polar Surface Area68.7 Ų
Heavy Atom Count26
Formal Charge0
Complexity554
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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