Chemical : (2S)-1-(Benzyloxy)-5-methylhexane-2,5-diol
Casrn : 62396-82-1 |
MolName : (2S)-1-(Benzyloxy)-5-methylhexane-2,5-diol |
MolecularFormula : C14H22O3 |
Smiles : CC(C)(CC[C@@H](COCc1ccccc1)O)O |
InChI : InChI=1S/C14H22O3/c1-14(2,16)9-8-13(15)11-17-10-12-6-4-3-5-7-12/h3-7,13,15-16H,8-11H2,1-2H3/t13-/m0/s1 |
InChIK : SUIYLBMZDWHUKP-ZDUSSCGKSA-N |
CanonicalSyTyLFy : ba0b854cf539269c |
TotalMolweight : 238.326 |
Molweight : 238.326 |
MonoisotopicMass : 238.156895 |
CLogP : 2.0511 |
CLogS : -2.319 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 198.43 |
Relative PSA : 0.18243 |
PolarSurfaceArea : 49.69 |
Druglikeness : -3.1374 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.70588 |
Molecula Flexibility : 0.68501 |
Molecular Complexity : 0.47603 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 7 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 11 |
Symmetricatoms : 3 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |