Chemical : (1E,4Z,6E)-1,7-Bis(4-{[tert-butyl(dimethyl)silyl]oxy}-3-methoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
Casrn : 1134639-23-8 |
MolName : (1E,4Z,6E)-1,7-Bis(4-{[tert-butyl(dimethyl)silyl]oxy}-3-methoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one |
MolecularFormula : C33H48O6Si2 |
Smiles : CC(C)(C)[Si](C)(C)Oc(ccc(/C=C/C(/C=C(/C=C/c(cc1)cc(OC)c1O[Si](C)(C)C(C)(C)C)\O)=O)c1)c1OC |
InChI : InChI=1S/C33H48O6Si2/c1-32(2,3)40(9,10)38-28-19-15-24(21-30(28)36-7)13-17-26(34)23-27(35)18-14-25-16-20-29(31(22-25)37-8)39-41(11,12)33(4,5)6/h13-23,34H,1-12H3 |
InChIK : YTANFSVGWHEWKY-UHFFFAOYSA-N |
CanonicalSyTyLFy : c82ce64bae31d043 |
TotalMolweight : 596.91 |
Molweight : 596.91 |
MonoisotopicMass : 596.298944 |
CLogP : 9.5097 |
CLogS : -7.723 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 469.77 |
Relative PSA : 0.14079 |
PolarSurfaceArea : 74.22 |
Druglikeness : -78.375 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.56098 |
Molecula Flexibility : 0.4661 |
Molecular Complexity : 0.79818 |
Fragments : 1 |
Non HAtoms : 41 |
NonCHAtoms : 8 |
Electronegative Atoms : 6 |
Rotatable Bond : 13 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 19 |
Symmetricatoms : 6 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
2 Click to Load Molecule - (1E,4Z,6E)-1,7-Bis(4-{[tert-butyl(dimethyl)silyl]oxy}-3-methoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
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