Chemical : (1R,2S)-2-[3-(5,5-Dibromo-1,3-dioxan-2-yl)propyl]cyclohexan-1-ol
Casrn : 62787-13-7 |
MolName : (1R,2S)-2-[3-(5,5-Dibromo-1,3-dioxan-2-yl)propyl]cyclohexan-1-ol |
MolecularFormula : C13H22O3Br2 |
Smiles : O[C@H]1[C@H](CCCC(OC2)OCC2(Br)Br)CCCC1 |
InChI : InChI=1S/C13H22Br2O3/c14-13(15)8-17-12(18-9-13)7-3-5-10-4-1-2-6-11(10)16/h10-12,16H,1-9H2/t10-,11+/m0/s1 |
InChIK : NZRIRYMHVPBSEK-WDEREUQCSA-N |
CanonicalSyTyLFy : 54add9fa7472dc3a |
TotalMolweight : 386.123 |
Molweight : 386.123 |
MonoisotopicMass : 383.993567 |
CLogP : 3.5166 |
CLogS : -3.864 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 221.86 |
Relative PSA : 0.14919 |
PolarSurfaceArea : 38.69 |
Druglikeness : -8.4688 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : low |
Irritant : high |
Nasty Functions : sec./tert. alkyl-bromide/iodide |
Shape Index : 0.66667 |
Molecula Flexibility : 0.50123 |
Molecular Complexity : 0.60895 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 2 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Sp3Atoms : 16 |
Symmetricatoms : 3 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
2 Click to Load Molecule - (1R,2S)-2-[3-(5,5-Dibromo-1,3-dioxan-2-yl)propyl]cyclohexan-1-ol
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