Chemical : (1s,3r,5ar,6s,8ar,9r)-1,3,6,9-tetramethyloctahydro-1h-3,6-methanocyclopenta[c]oxepin-1-ol
Casrn : 133108-99-3 |
MolName : (1s,3r,5ar,6s,8ar,9r)-1,3,6,9-tetramethyloctahydro-1h-3,6-methanocyclopenta[c]oxepin-1-ol |
MolecularFormula : C14H24O2 |
Smiles : C[C@H]([C@]1(C)[C@H](CC2)[C@H]3CC1)[C@]2(C)O[C@]3(C)O |
InChI : InChI=1S/C14H24O2/c1-9-12(2)7-5-11-10(12)6-8-13(9,3)16-14(11,4)15/h9-11,15H,5-8H2,1-4H3/t9-,10-,11-,12-,13-,14+/m1/s1 |
InChIK : KWEHQSJHTLFZSW-UQPQVDFHSA-N |
CanonicalSyTyLFy : 1ba75f224a915e33 |
TotalMolweight : 224.343 |
Molweight : 224.343 |
MonoisotopicMass : 224.17763 |
CLogP : 2.5888 |
CLogS : -3.068 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 162.16 |
Relative PSA : 0.14245 |
PolarSurfaceArea : 29.46 |
Druglikeness : -0.085931 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.375 |
Molecula Flexibility : 0.1144 |
Molecular Complexity : 0.88894 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 6 |
Rings Closures : 3 |
Small Rings : 4 |
Sp3Atoms : 16 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
2 Click to Load Molecule - (1s,3r,5ar,6s,8ar,9r)-1,3,6,9-tetramethyloctahydro-1h-3,6-methanocyclopenta[c]oxepin-1-ol
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