Chemical : (2,8,8-Trimethyl-4,10-dioxospiro[5.5]undecan-2-yl)methyl acetate
Casrn : 61049-51-2 |
MolName : (2,8,8-Trimethyl-4,10-dioxospiro[5.5]undecan-2-yl)methyl acetate |
MolecularFormula : C17H26O4 |
Smiles : CC(C)(CC(CC(C)(COC(C)=O)C1)(C2)CC1=O)CC2=O |
InChI : InChI=1S/C17H26O4/c1-12(18)21-11-16(4)6-14(20)8-17(10-16)7-13(19)5-15(2,3)9-17/h5-11H2,1-4H3 |
InChIK : HCODFTKEKFDOPD-UHFFFAOYSA-N |
CanonicalSyTyLFy : ee0702402885cab |
TotalMolweight : 294.389 |
Molweight : 294.389 |
MonoisotopicMass : 294.18311 |
CLogP : 2.7283 |
CLogS : -3.264 |
H Acceptors : 4 |
TotalSurfaceArea : 226.34 |
Relative PSA : 0.21702 |
PolarSurfaceArea : 60.44 |
Druglikeness : -1.2963 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.47619 |
Molecula Flexibility : 0.34107 |
Molecular Complexity : 0.76182 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 2 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Sp3Atoms : 15 |
Symmetricatoms : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
2 Click to Load Molecule - (2,8,8-Trimethyl-4,10-dioxospiro[5.5]undecan-2-yl)methyl acetate
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