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
100-10-7nonehighhighC9H11NO149.192-1.8715
1000018-25-6nonenonenoneC13H24N2O6S336.408-32.405
100011-00-5nonenonenoneC15H24O2236.354-18.044
10003-42-6nonenonenoneC11H11NO4221.211-4.7046
1000284-35-4nonenonehighC16H24O4280.363-11.936
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078
1000-70-0nonelowhighC7H18N2Si2186.406-43.673
100002-29-7nonenonenoneC12H18N2O3238.2862.8956
1000-58-4highhighhighC4H8Cl4Si226.006-54.611
100-06-1nonenonenoneC9H10O2150.176-1.6836
100-27-6lownonenoneC8H9NO3167.163-9.2735
100005-12-7nonenonelowC11H10NCl191.662.2675
10002-97-8nonenonenoneC18H30O2278.4340.24997
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874
1000-46-0nonenonenoneC7H18Ge174.83-4.6976
1000018-40-5lowhighnoneC11H16N2O2S240.3261.4856
100009-23-2nonenonehighC17H22226.362-9.7346
1000269-65-7nonenonenoneC12H19N3205.3040.25629
100016-73-7highhighhighC6H5OCl.C10H16O.CH2O152.236-3.7075
1000-41-5nonenonelowC10H18O154.252-9.05
100020-34-6nonenonenoneC13H18S2238.418-0.23079
100-46-9nonenonenoneC7H9N107.155-2.0712
1000335-27-2nonenonenoneC10H15N4OCl242.7090.81574
100-50-5nonenonehighC7H10O110.155-9.6048
100031-98-9nonenonehighC12H29O4F3Si4406.696-100.78
100-95-8nonenonenoneCl.C23H41N2O361.592-17.647
1000279-69-5nonenonenoneC20H19N2O3ClS402.9015.7907
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1
10001-43-1nonenonenoneC15H18N6O2314.3484.1828
100021-05-4nonenonenoneC21H28O2312.4510.95307
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
100018-96-0highhighnoneC20H39O2I438.428-31.232
1000171-05-0nonenonenoneC27H37O3P440.562-24.592
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
1000-78-8highlownoneC11H24N2184.326-10.254
100012-49-5nonenonenoneC10H2O4Br4505.738-8.4981
100010-99-9nonenonenoneC11H24O2188.31-23.185
100009-92-5nonenonenoneC20H23NO4341.4064.6216
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
100001-06-7nonenonenoneI.C20H28NO298.448-2.3411
1000018-06-3nonenonenoneC8H8N3Br226.0770.34749
100-83-4highnonelowC7H6O2122.123-4.1407
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282
100023-32-3highhighnoneCH3O4S.C20H19N2O303.3840.7545
100-70-9nonenonenoneC6H4N2104.112-6.0498
10002-30-9nonenonenoneC12H9NOS215.2750.083087
1000-30-2nonenonehighC9H16O140.225-7.4662
100-81-2nonenonenoneC8H11N121.182-2.1005
100-96-9highnonenoneC7H10N2O138.169-1.7412
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141
1000017-98-0nonenonenoneC8H4N2O2BrCl275.489-2.5326
10001-82-8nonenonenoneC24H26N4O5S482.5599.4242
100-69-6nonenonenoneC7H7N105.14-4.4598
100-09-4nonenonenoneC8H8O3152.149-1.597
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
100-12-9nonenonenoneC8H9NO2151.164-7.7443
100009-01-6nonenonenoneC15H13N3O3283.286-2.3895
100-44-7highhighnoneC7H7Cl126.586-2.365