Chemical : (1R,3R)-2,2,3-Trimethyl-1,2,3,4-tetrahydronaphthalen-1-ol
Casrn : 62082-78-4 |
MolName : (1R,3R)-2,2,3-Trimethyl-1,2,3,4-tetrahydronaphthalen-1-ol |
MolecularFormula : C13H18O |
Smiles : C[C@H](Cc1c2cccc1)C(C)(C)[C@H]2O |
InChI : InChI=1S/C13H18O/c1-9-8-10-6-4-5-7-11(10)12(14)13(9,2)3/h4-7,9,12,14H,8H2,1-3H3/t9-,12-/m0/s1 |
InChIK : LVVWYNZZGLOCOH-CABZTGNLSA-N |
CanonicalSyTyLFy : db3c9c22d1e18255 |
TotalMolweight : 190.285 |
Molweight : 190.285 |
MonoisotopicMass : 190.135765 |
CLogP : 2.9605 |
CLogS : -2.657 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 152.06 |
Relative PSA : 0.08615 |
PolarSurfaceArea : 20.23 |
Druglikeness : -1.2716 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.095158 |
Molecular Complexity : 0.73618 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
StereoCenters : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 8 |
Symmetricatoms : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |