46721 <common-name>tert-Butyl [(7R,9R)-9-(cyanomethyl)-6,10-dioxaspiro[4.5]dec-7-yl]acetate</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id>44249256</pubchem-id> <chemical-formula>C16H25NO4</chemical-formula> <weight nil="true"/> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-06-03T13:30:42Z</created-at> <updated-at type="dateTime">2026-03-31T17:30:44Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>[H][C@@]1(CC#N)C[C@]([H])(CC(=O)OC(C)(C)C)OC2(CCCC2)O1</moldb-smiles> <moldb-formula>C16H25NO4</moldb-formula> <moldb-inchi>InChI=1S/C16H25NO4/c1-15(2,3)21-14(18)11-13-10-12(6-9-17)19-16(20-13)7-4-5-8-16/h12-13H,4-8,10-11H2,1-3H3/t12-,13-/m1/s1</moldb-inchi> <moldb-inchikey>JAWWSVNBVLYZPU-CHWSQXEVSA-N</moldb-inchikey> <moldb-average-mass type="decimal">295.379</moldb-average-mass> <moldb-mono-mass type="decimal">295.178358289</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM045616</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00008542</stoff-ident-id> <susdat-id>NS00009090</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>68.55000000000001</moldb-polar-surface-area> <moldb-refractivity>77.22380000000001</moldb-refractivity> <moldb-polarizability>32.65467618916556</moldb-polarizability> <moldb-rotatable-bond-count>5</moldb-rotatable-bond-count> <moldb-acceptor-count>4</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>-4.062020158867532</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>2.32</moldb-alogps-logp> <moldb-alogps-logs>-3.28</moldb-alogps-logs> <moldb-alogps-solubility>1.53e-01 g/l</moldb-alogps-solubility> </compound>