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16-Oxokahweol

CAT: 0024-sc-202876Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-202876Size:10 mg
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CAS Number
108664-99-9

Chemical Information

12-Methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-one
CAS Number108664-99-9
PubChem CID5157251
IUPAC Name12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-one
Molecular FormulaC19H22O2
Molecular Weight282.4
XLogP4
Topological Polar Surface Area30.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count21
Formal Charge0
Complexity524
SMILES
CC12C=CC3=C(C1CCC45C2CCC(C4)C(=O)C5)C=CO3
InChI
InChI=1S/C19H22O2/c1-18-7-5-16-13(6-9-21-16)14(18)4-8-19-10-12(15(20)11-19)2-3-17(18)19/h5-7,9,12,14,17H,2-4,8,10-11H2,1H3
InChIKey
ZUHATORLUREVSD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 12-Methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-one
CAS: 108664-99-9
CID: 5157251
Formula: C19H22O2
MW: 282.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight282.4
XLogP34
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass282.161979940
Monoisotopic Mass282.161979940
Topological Polar Surface Area30.2 Ų
Heavy Atom Count21
Formal Charge0
Complexity524
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count5
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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