Chemical : (1S,2R,3S,4R,5S)-4-tert-Butoxy-5-(dimethylsilyl)-3-[(4-methoxyphenyl)methoxy]-8-oxa-6-thiabicyclo[3.2.1]octan-2-yl acetate (non-preferred name)
Casrn : 228115-75-1 |
MolName : (1S,2R,3S,4R,5S)-4-tert-Butoxy-5-(dimethylsilyl)-3-[(4-methoxyphenyl)methoxy]-8-oxa-6-thiabicyclo[3.2.1]octan-2-yl acetate (non-preferred name) |
MolecularFormula : C22H34O6SSi |
Smiles : CC(C)(C)O[C@H]([C@H]([C@H]1OC(C)=O)OCc(cc2)ccc2OC)[C@]2([SiH](C)C)SC[C@H]1O2 |
InChI : InChI=1S/C22H34O6SSi/c1-14(23)26-18-17-13-29-22(27-17,30(6)7)20(28-21(2,3)4)19(18)25-12-15-8-10-16(24-5)11-9-15/h8-11,17-20,30H,12-13H2,1-7H3/t17-,18+,19+,20+,22+/m0/s1 |
InChIK : WMZNQHRXMGKYRF-SXEONFLVSA-N |
CanonicalSyTyLFy : b3a0515a8eaa0caf |
TotalMolweight : 454.658 |
Molweight : 454.658 |
MonoisotopicMass : 454.184537 |
CLogP : 4.0626 |
CLogS : -3.733 |
H Acceptors : 6 |
TotalSurfaceArea : 322.41 |
Relative PSA : 0.24978 |
PolarSurfaceArea : 88.52 |
Druglikeness : -41.804 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.43333 |
Molecula Flexibility : 0.41655 |
Molecular Complexity : 0.94667 |
Fragments : 1 |
Non HAtoms : 30 |
NonCHAtoms : 8 |
Electronegative Atoms : 7 |
StereoCenters : 5 |
Rotatable Bond : 9 |
Rings Closures : 3 |
Small Rings : 4 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 21 |
Symmetricatoms : 5 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
2 Click to Load Molecule - (1S,2R,3S,4R,5S)-4-tert-Butoxy-5-(dimethylsilyl)-3-[(4-methoxyphenyl)methoxy]-8-oxa-6-thiabicyclo[3.2.1]octan-2-yl acetate (non-preferred name)
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