Chemical : (1S-(1alpha,2alpha,3beta,5alpha))-2,6,6-Trimethylbicyclo(3.1.1)heptan-3-ol
Casrn : 35997-96-7 |
MolName : (1S-(1alpha,2alpha,3beta,5alpha))-2,6,6-Trimethylbicyclo(3.1.1)heptan-3-ol |
MolecularFormula : C10H18O |
Smiles : C[C@H]([C@H](C1)C(C)(C)[C@@H]1C1)[C@H]1O |
InChI : InChI=1S/C10H18O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-9,11H,4-5H2,1-3H3/t6-,7+,8+,9+/m1/s1 |
InChIK : REPVLJRCJUVQFA-XGEHTFHBSA-N |
CanonicalSyTyLFy : 2c7994d9400e086e |
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 : -2.8342 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.54545 |
Molecula Flexibility : 0.13175 |
Molecular Complexity : 0.74044 |
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 |
|---|---|---|---|---|---|---|
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
2 Click to Load Molecule - (1S-(1alpha,2alpha,3beta,5alpha))-2,6,6-Trimethylbicyclo(3.1.1)heptan-3-ol
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