6-(3,4-Dihydro-1H-2-benzopyran-1-yl)-2,2-dimethylcyclohexan-1-one
Formula:C17H22O2
CAS:100008-36-4
| Property | Value |
| Casrn | 100008-36-4 |
| MolName | 6-(3,4-Dihydro-1H-2-benzopyran-1-yl)-2,2-dimethylcyclohexan-1-one |
| MolecularFormula | C17H22O2 |
| Smiles | CC(C)(CCCC1C2OCCc3c2cccc3)C1=O |
| InChI | InChI=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 |
| InChIK | REKADPRINAKOTC-UHFFFAOYSA-N |
| CanonicalSyTyLFy | ad9b41ee851feb7e |
| TotalMolweight | 258.36 |
| Molweight | 258.36 |
| MonoisotopicMass | 258.16198 |
| CLogP | 3.3397 |
| CLogS | -3.363 |
| H Acceptors | 2 |
| TotalSurfaceArea | 202.74 |
| Relative PSA | 0.11364 |
| PolarSurfaceArea | 26.3 |
| Druglikeness | -5.6379 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.47368 |
| Molecula Flexibility | 0.40001 |
| Molecular Complexity | 0.80395 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| StereoCenters | 2 |
| Rotatable Bond | 1 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 11 |
| Symmetricatoms | 1 |
| StereoCon | unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
1 — Click to Load Molecule — 6-(3,4-Dihydro-1H-2-benzopyran-1-yl)-2,2-dimethylcyclohexan-1-one | 2 — Click to Load Molecule — 6-(3,4-Dihydro-1H-2-benzopyran-1-yl)-2,2-dimethylcyclohexan-1-one
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