6-(3,4-Dihydro-1H-2-benzopyran-1-yl)-2,2-dimethylcyclohexan-1-one

Formula:C17H22O2 CAS:100008-36-4 ChemrytIQ

PropertyValue
Casrn100008-36-4
MolName6-(3,4-Dihydro-1H-2-benzopyran-1-yl)-2,2-dimethylcyclohexan-1-one
MolecularFormulaC17H22O2
SmilesCC(C)(CCCC1C2OCCc3c2cccc3)C1=O
InChIInChI=1S/C17H22O2/c1-17(2)10-5-8-14(16(17)18)15-13-7-4-3-6-12(13)9-11-19-15/h3-4,6-7,14-15H,5,8-11H2,1-2H3
InChIKREKADPRINAKOTC-UHFFFAOYSA-N
CanonicalSyTyLFyad9b41ee851feb7e
TotalMolweight258.36
Molweight258.36
MonoisotopicMass258.16198
CLogP3.3397
CLogS-3.363
H Acceptors2
TotalSurfaceArea202.74
Relative PSA0.11364
PolarSurfaceArea26.3
Druglikeness-5.6379
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functions
Shape Index0.47368
Molecula Flexibility0.40001
Molecular Complexity0.80395
Fragments1
Non HAtoms19
NonCHAtoms2
Electronegative Atoms2
StereoCenters2
Rotatable Bond1
Rings Closures3
Small Rings3
Aromatic Rings1
Aromatic Atoms6
Sp3Atoms11
Symmetricatoms1
StereoConunknown chirality
CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness ChemrytIQ
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100-57-2highlowlowC6H6OHg294.703-2.3891 ChemrytIQ
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100-81-2nonenonenoneC8H11N121.182-2.1005 ChemrytIQ
1000068-65-4nonenonenoneC13H15NO4BF279.074-46.077 ChemrytIQ
100-06-1nonenonenoneC9H10O2150.176-1.6836 ChemrytIQ
100007-62-3nonenonehighC8H13NO139.197-8.1398 ChemrytIQ
100-69-6nonenonenoneC7H7N105.14-4.4598 ChemrytIQ
1000296-71-8nonenonehighC19H27NO8S3493.62-2.9952 ChemrytIQ
1000068-23-4nonelownoneC14H18NO5B291.11-44.603 ChemrytIQ
100-70-9nonenonenoneC6H4N2104.112-6.0498 ChemrytIQ
100-89-0nonenonelowC18H36O6B2370.1-16.157 ChemrytIQ
1000-40-4highnonelowC10H24S2Sn327.143-7.0269 ChemrytIQ
1000339-34-3nonenonenoneC11H12N3OBr282.14-5.9074 ChemrytIQ
1000025-92-2nonenonenoneC20H16N2O2316.359-6.3825 ChemrytIQ
100-68-5nonenonenoneC7H8S124.207-1.735 ChemrytIQ
100-16-3lowhighnoneC6H7N3O2153.141-9.8627 ChemrytIQ
1000-82-4lowhighhighC2H6N2O290.08160.41759 ChemrytIQ
100021-79-2nonehighhighC16H32O2.C2H8N2256.428-25.216 ChemrytIQ
1000-58-4highhighhighC4H8Cl4Si226.006-54.611 ChemrytIQ
10000-20-1nonelowhighC12H32N2Si2260.572-64.51 ChemrytIQ
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100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575 ChemrytIQ
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133 ChemrytIQ
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1000-43-7highhighhighC8H18Cl2Si213.223-31.848 ChemrytIQ
100-99-2nonenonelowC12H27Al198.328-22.009 ChemrytIQ
100004-93-1nonehighnoneC16H11NO2249.268-1.5746 ChemrytIQ
1000-84-6nonenonehighC4H9NO87.1215-6.3779 ChemrytIQ
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124 ChemrytIQ
1000-22-2lowhighlowC6H14O2FPS200.213-11.052 ChemrytIQ
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