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

Formula:C17H22O2 CAS:100008-36-4

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
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
100-54-9nonenonenoneC6H4N2104.112-6.0498
100-97-0highhighhighC6H12N4140.1891.5849
100-14-1highhighlowC7H6NO2Cl171.583-7.5061
1000025-93-3nonenonenoneC20H17NO4335.358-1.6731
100011-00-5nonenonenoneC15H24O2236.354-18.044
100005-01-4nonenonehighC8H21BrSSi2285.397-52.815
100-16-3lowhighnoneC6H7N3O2153.141-9.8627
100-94-7nonenonenoneCl.C16H20N226.342-1.9788
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
100-68-5nonenonenoneC7H8S124.207-1.735
10003-69-7nonenonenoneC10H14O8S4390.4770.2775
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
100-02-7nonenonenoneC6H5NO3139.11-7.5665
100-38-9nonenonehighC6H15NS133.2580.17671
1000-36-8nonenonenoneC11H25O3P236.29-27.011
1000269-67-9nonenonenoneC13H22N4234.3460.99367
1000-50-6nonenonehighC6H15ClSi150.724-84.768
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249
100-86-7nonenonenoneC10H14O150.22-2.4187
1000-28-8nonenonenoneC6H3OF11300.067-44.343
100031-88-7nonenonehighC10H30O3Si4310.689-53.619
1000-68-6nonenonenoneC3H9NO3S2171.24-3.0843
100004-79-3nonenonenoneC13H11NO2213.235-1.5864
1000068-65-4nonenonenoneC13H15NO4BF279.074-46.077
1000171-05-0nonenonenoneC27H37O3P440.562-24.592
100017-22-9highhighhighC5H8O2100.117-8.1063
100-44-7highhighnoneC7H7Cl126.586-2.365
100009-99-2lowhighnoneC21H25NO4355.4332.9337
10003-42-6nonenonenoneC11H11NO4221.211-4.7046
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356
100-29-8nonenonenoneC8H9NO3167.163-8.928
100-39-0highhighnoneC7H7Br171.037-7.8241
100004-92-0nonenonenoneC16H11NO2249.268-1.5746
1000339-36-5nonenonenoneC16H19NO3S305.397-3.4866
100008-90-0nonenonenoneC12H11N3O3245.237-1.9187
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793
10002-97-8nonenonenoneC18H30O2278.4340.24997
100020-83-5nonenonelowC7H11O3B153.972-20.814
10000-20-1nonelowhighC12H32N2Si2260.572-64.51
10001-30-6nonenonenoneC17H14O4282.294-0.8408
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
1000-05-1nonenonehighC8H26O3Si4282.635-83.299
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638
10001-13-5nonenonehighC12H22N2O210.323.9217
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
100-57-2highlowlowC6H6OHg294.703-2.3891
100007-55-4nonenonenoneC35H39O19763.676-1.2907
1000017-94-6nonenonenoneC8H5N2O2Cl196.5932.9136
100-99-2nonenonelowC12H27Al198.328-22.009
1000284-35-4nonenonehighC16H24O4280.363-11.936
1000269-71-5nonenonehighC12H18N2O2222.287-10.925
100-32-3nonenonenoneC12H8N2O4S2308.338-7.3436
100-74-3highnonehighC6H13NO115.1753.7593
1000018-26-7nonenonenoneC16H23NO3277.363-15.052
1000-69-7highnonelowC7H18SSn252.996-9.6969
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052