Chemical : (1S,2R,4S)-1,7,7-Trimethyl-5-oxobicyclo[2.2.1]heptan-2-yl acetate
Casrn : 10293-01-3 |
MolName : (1S,2R,4S)-1,7,7-Trimethyl-5-oxobicyclo[2.2.1]heptan-2-yl acetate |
MolecularFormula : C12H18O3 |
Smiles : CC(C)([C@H](C1)C(C2)=O)[C@@]2(C)[C@@H]1OC(C)=O |
InChI : InChI=1S/C12H18O3/c1-7(13)15-10-5-8-9(14)6-12(10,4)11(8,2)3/h8,10H,5-6H2,1-4H3/t8-,10+,12-/m1/s1 |
InChIK : LJJDMLPORNJBCT-UBHAPETDSA-N |
CanonicalSyTyLFy : 72fe2effa4a03d1a |
TotalMolweight : 210.272 |
Molweight : 210.272 |
MonoisotopicMass : 210.125595 |
CLogP : 1.8118 |
CLogS : -2.463 |
H Acceptors : 3 |
TotalSurfaceArea : 154.38 |
Relative PSA : 0.23371 |
PolarSurfaceArea : 43.37 |
Druglikeness : -0.011518 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.53333 |
Molecula Flexibility : 0.098463 |
Molecular Complexity : 0.84284 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 3 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 3 |
Sp3Atoms : 11 |
Symmetricatoms : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
2 Click to Load Molecule - (1S,2R,4S)-1,7,7-Trimethyl-5-oxobicyclo[2.2.1]heptan-2-yl acetate
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