Chemical : (1R)-4,7,7-Trimethyl-6-oxabicyclo[3.2.1]oct-3-ene
Casrn : 55822-06-5 |
MolName : (1R)-4,7,7-Trimethyl-6-oxabicyclo[3.2.1]oct-3-ene |
MolecularFormula : C10H16O |
Smiles : CC1(C)OC2C(C)=CC[C@@H]1C2 |
InChI : InChI=1S/C10H16O/c1-7-4-5-8-6-9(7)11-10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9?/m0/s1 |
InChIK : SKBXVAOMEVOTGJ-IENPIDJESA-N |
CanonicalSyTyLFy : d7b48f7adbef8b3f |
TotalMolweight : 152.236 |
Molweight : 152.236 |
MonoisotopicMass : 152.120115 |
CLogP : 1.9763 |
CLogS : -2.268 |
H Acceptors : 1 |
TotalSurfaceArea : 120.92 |
Relative PSA : 0.082699 |
PolarSurfaceArea : 9.23 |
Druglikeness : -3.3241 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.54545 |
Molecula Flexibility : 0.094692 |
Molecular Complexity : 0.74044 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
StereoCenters : 2 |
Rings Closures : 2 |
Small Rings : 3 |
Sp3Atoms : 9 |
Symmetricatoms : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |