Chemical : (1R,3R,8aR)-1,3-Dihydroxy-6,8a-dimethyl-3-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulene-4,8-diyl (2Z,2'Z)bis(2-methylbut-2-enoate)
Casrn : 95342-43-1 |
MolName : (1R,3R,8aR)-1,3-Dihydroxy-6,8a-dimethyl-3-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulene-4,8-diyl (2Z,2'Z)bis(2-methylbut-2-enoate) |
MolecularFormula : C25H38O6 |
Smiles : CC(C)[C@](C[C@H]1O)(C(C(CC(C)=C2)OC(/C(/C)=C\C)=O)[C@@]1(C)C2OC(/C(/C)=C\C)=O)O |
InChI : InChI=1S/C25H38O6/c1-9-16(6)22(27)30-18-11-15(5)12-20(31-23(28)17(7)10-2)24(8)19(26)13-25(29,14(3)4)21(18)24/h9-10,12,14,18-21,26,29H,11,13H2,1-8H3/t18?,19-,20?,21?,24-,25-/m1/s1 |
InChIK : AINRTNFDFBTYDD-JDMFCBCKSA-N |
CanonicalSyTyLFy : d639eae26303933f |
TotalMolweight : 434.571 |
Molweight : 434.571 |
MonoisotopicMass : 434.26684 |
CLogP : 4.5352 |
CLogS : -3.804 |
H Acceptors : 6 |
H Donors : 2 |
TotalSurfaceArea : 337.75 |
Relative PSA : 0.214 |
PolarSurfaceArea : 93.06 |
Druglikeness : -3.1915 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.45161 |
Molecula Flexibility : 0.44077 |
Molecular Complexity : 0.97661 |
Fragments : 1 |
Non HAtoms : 31 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 6 |
Rotatable Bond : 7 |
Rings Closures : 2 |
Small Rings : 2 |
Sp3Atoms : 21 |
Symmetricatoms : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
2 Click to Load Molecule - (1R,3R,8aR)-1,3-Dihydroxy-6,8a-dimethyl-3-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulene-4,8-diyl (2Z,2'Z)bis(2-methylbut-2-enoate)
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|