Chemical : (1alpha,3alpha,4beta,6alpha)-4,7,7-Trimethylbicyclo(4.1.0)heptan-3-ol
Casrn : 38748-96-8 |
MolName : (1alpha,3alpha,4beta,6alpha)-4,7,7-Trimethylbicyclo(4.1.0)heptan-3-ol |
MolecularFormula : C10H18O |
Smiles : C[C@@H](C[C@H]1C(C)(C)[C@H]1C1)[C@H]1O |
InChI : InChI=1S/C10H18O/c1-6-4-7-8(5-9(6)11)10(7,2)3/h6-9,11H,4-5H2,1-3H3/t6-,7+,8+,9-/m0/s1 |
InChIK : WHXOMZVLSNHION-KDXUFGMBSA-N |
CanonicalSyTyLFy : 293ac64bd439412b |
TotalMolweight : 154.252 |
Molweight : 154.252 |
MonoisotopicMass : 154.135765 |
CLogP : 1.9734 |
CLogS : -2.384 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 117.56 |
Relative PSA : 0.11143 |
PolarSurfaceArea : 20.23 |
Druglikeness : -1.5209 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.54545 |
Molecula Flexibility : 0.097014 |
Molecular Complexity : 0.70325 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
StereoCenters : 4 |
Rings Closures : 2 |
Small Rings : 3 |
Sp3Atoms : 11 |
Symmetricatoms : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
2 Click to Load Molecule - (1alpha,3alpha,4beta,6alpha)-4,7,7-Trimethylbicyclo(4.1.0)heptan-3-ol
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