Chemical : (1S,5S)-5-(Benzyloxy)cyclohex-2-en-1-ol
Casrn : 173398-37-3 |
MolName : (1S,5S)-5-(Benzyloxy)cyclohex-2-en-1-ol |
MolecularFormula : C13H16O2 |
Smiles : O[C@@H](C1)C=CC[C@@H]1OCc1ccccc1 |
InChI : InChI=1S/C13H16O2/c14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h1-7,12-14H,8-10H2/t12-,13-/m0/s1 |
InChIK : VDBBSMWFXDNOBW-STQMWFEESA-N |
CanonicalSyTyLFy : b09f7eba297f666f |
TotalMolweight : 204.268 |
Molweight : 204.268 |
MonoisotopicMass : 204.11503 |
CLogP : 1.9184 |
CLogS : -2.575 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 168.89 |
Relative PSA : 0.13678 |
PolarSurfaceArea : 29.46 |
Druglikeness : -1.3216 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.47403 |
Molecular Complexity : 0.53731 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 2 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 7 |
Symmetricatoms : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |