Chemical : (1R,4R,5S)-6,6-Dimethyl-4-(tribromomethyl)-3-oxabicyclo(3.1.0)hexan-2-one
Casrn : 87305-03-1 |
MolName : (1R,4R,5S)-6,6-Dimethyl-4-(tribromomethyl)-3-oxabicyclo(3.1.0)hexan-2-one |
MolecularFormula : C8H9O2Br3 |
Smiles : CC(C)([C@H]1[C@H](C(Br)(Br)Br)O2)[C@@H]1C2=O |
InChI : InChI=1S/C8H9Br3O2/c1-7(2)3-4(7)6(12)13-5(3)8(9,10)11/h3-5H,1-2H3/t3-,4+,5-/m1/s1 |
InChIK : ASKVAQUVJBPTBK-MROZADKFSA-N |
CanonicalSyTyLFy : 867cea997cd449d5 |
TotalMolweight : 376.869 |
Molweight : 376.869 |
MonoisotopicMass : 373.815263 |
CLogP : 2.6462 |
CLogS : -3.451 |
H Acceptors : 2 |
TotalSurfaceArea : 152.98 |
Relative PSA : 0.15061 |
PolarSurfaceArea : 26.3 |
Druglikeness : -6.508 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : sec./tert. alkyl-bromide/iodide |
Shape Index : 0.46154 |
Molecula Flexibility : 0.36369 |
Molecular Complexity : 0.77625 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 3 |
Rotatable Bond : 1 |
Rings Closures : 2 |
Small Rings : 3 |
Sp3Atoms : 8 |
Symmetricatoms : 3 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
2 Click to Load Molecule - (1R,4R,5S)-6,6-Dimethyl-4-(tribromomethyl)-3-oxabicyclo(3.1.0)hexan-2-one
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|