Chemical : (2R,3S)-3-Methoxy-5-methylhex-5-ene-1,2-diol
Casrn : 861842-50-4 |
MolName : (2R,3S)-3-Methoxy-5-methylhex-5-ene-1,2-diol |
MolecularFormula : C8H16O3 |
Smiles : CC(C[C@@H]([C@@H](CO)O)OC)=C |
InChI : InChI=1S/C8H16O3/c1-6(2)4-8(11-3)7(10)5-9/h7-10H,1,4-5H2,2-3H3/t7-,8+/m1/s1 |
InChIK : ARKYAXNFMAPFAB-SFYZADRCSA-N |
CanonicalSyTyLFy : ac9cb814efb27feb |
TotalMolweight : 160.212 |
Molweight : 160.212 |
MonoisotopicMass : 160.109945 |
CLogP : 0.6733 |
CLogS : -0.95 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 135.99 |
Relative PSA : 0.2662 |
PolarSurfaceArea : 49.69 |
Druglikeness : -8.5684 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.63636 |
Molecula Flexibility : 0.73871 |
Molecular Complexity : 0.6271 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 2 |
Rotatable Bond : 5 |
Sp3Atoms : 9 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |