Chemical : (1S, 4R)-4-(tert-butyldimethylsilanyloxy)cyclopent-2-enol
Casrn : 81939-24-4 |
MolName : (1S, 4R)-4-(tert-butyldimethylsilanyloxy)cyclopent-2-enol |
MolecularFormula : C11H22O2Si |
Smiles : CC(C)(C)[Si](C)(C)O[C@H](C1)C=C[C@H]1O |
InChI : InChI=1S/C11H22O2Si/c1-11(2,3)14(4,5)13-10-7-6-9(12)8-10/h6-7,9-10,12H,8H2,1-5H3/t9-,10-/m0/s1 |
InChIK : VRSPJPYUHXNQHT-UWVGGRQHSA-N |
CanonicalSyTyLFy : 4441d6223e5c870c |
TotalMolweight : 214.38 |
Molweight : 214.38 |
MonoisotopicMass : 214.138907 |
CLogP : 2.6645 |
CLogS : -1.581 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 166.82 |
Relative PSA : 0.13847 |
PolarSurfaceArea : 29.46 |
Druglikeness : -79.564 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.57143 |
Molecula Flexibility : 0.47593 |
Molecular Complexity : 0.52698 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 3 |
Electronegative Atoms : 2 |
StereoCenters : 2 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 11 |
Symmetricatoms : 3 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |