Chemical : (1E,6E)-1-(4-{[tert-Butyl(dimethyl)silyl]oxy}-3-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
Casrn : 911292-36-9 |
MolName : (1E,6E)-1-(4-{[tert-Butyl(dimethyl)silyl]oxy}-3-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione |
MolecularFormula : C27H34O6Si |
Smiles : CC(C)(C)[Si](C)(C)Oc(ccc(/C=C/C(CC(/C=C/c(cc1)cc(OC)c1O)=O)=O)c1)c1OC |
InChI : InChI=1S/C27H34O6Si/c1-27(2,3)34(6,7)33-24-15-11-20(17-26(24)32-5)9-13-22(29)18-21(28)12-8-19-10-14-23(30)25(16-19)31-4/h8-17,30H,18H2,1-7H3 |
InChIK : KPRYTYUNXLXTGY-UHFFFAOYSA-N |
CanonicalSyTyLFy : cfe09d8ed388f15e |
TotalMolweight : 482.647 |
Molweight : 482.647 |
MonoisotopicMass : 482.212467 |
CLogP : 5.9123 |
CLogS : -5.647 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 381.36 |
Relative PSA : 0.1814 |
PolarSurfaceArea : 82.06 |
Druglikeness : -84.299 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.58824 |
Molecula Flexibility : 0.56142 |
Molecular Complexity : 0.76182 |
Fragments : 1 |
Non HAtoms : 34 |
NonCHAtoms : 7 |
Electronegative Atoms : 6 |
Rotatable Bond : 11 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 13 |
Symmetricatoms : 3 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
2 Click to Load Molecule - (1E,6E)-1-(4-{[tert-Butyl(dimethyl)silyl]oxy}-3-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
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