Chemical : (2,2,5a-Trimethyl-3,4,5,5a,6,7-hexahydro-2H-3,9a-methano-1-benzoxepin-9-yl)methanol
Casrn : 105013-74-9 |
MolName : (2,2,5a-Trimethyl-3,4,5,5a,6,7-hexahydro-2H-3,9a-methano-1-benzoxepin-9-yl)methanol |
MolecularFormula : C15H24O2 |
Smiles : CC1(C)O[C@@]23C(CO)=CCC[C@@]2(C)CC[C@@H]1C3 |
InChI : InChI=1S/C15H24O2/c1-13(2)11-6-8-14(3)7-4-5-12(10-16)15(14,9-11)17-13/h5,11,16H,4,6-10H2,1-3H3/t11-,14-,15-/m0/s1 |
InChIK : JDBYBUVTDVWOAW-CQDKDKBSSA-N |
CanonicalSyTyLFy : d7f76e40de4f97a2 |
TotalMolweight : 236.354 |
Molweight : 236.354 |
MonoisotopicMass : 236.17763 |
CLogP : 2.3392 |
CLogS : -2.833 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 177.13 |
Relative PSA : 0.13041 |
PolarSurfaceArea : 29.46 |
Druglikeness : -4.8312 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.41176 |
Molecula Flexibility : 0.23878 |
Molecular Complexity : 0.88315 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 3 |
Rotatable Bond : 1 |
Rings Closures : 3 |
Small Rings : 4 |
Sp3Atoms : 15 |
Symmetricatoms : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
2 Click to Load Molecule - (2,2,5a-Trimethyl-3,4,5,5a,6,7-hexahydro-2H-3,9a-methano-1-benzoxepin-9-yl)methanol
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|