[4-(2-octylsulfanylpyrimidin-5-yl)phenyl] 1,4-dioxaspiro[4.5]decane-3-carboxylate

Systemtic Name: [4-(2-octylsulfanylpyrimidin-5-yl)phenyl] 1,4-dioxaspiro[4.5]decane-3-carboxylate Openeye Name: [4-(2-octylsulfanylpyrimidin-5-yl)phenyl] 1,4-dioxaspiro[4.5]decane-3-carboxylate CAS Name: 1,4-dioxaspiro[4.5]decane-3-carboxylic acid [4-[2-(octylthio)-5-pyrimidinyl]phenyl] ester IUPAC Name: [4-(2-octylsulfanylpyrimidin-5-yl)phenyl] 1,4-dioxaspiro[4.5]decane-3-carboxylate Traditional Name: 1,4-dioxaspiro[4.5]decane-3-carboxylic acid [4-[2-(octylthio)pyrimidin-5-yl]phenyl] ester Formula: C27H36N2O4S MolecularWeight: 484.65074

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCSC1=NC=C(C=N1)C2=CC=C(C=C2)OC(=O)C3COC4(O3)CCCCC4

Isomeric SMILES

CCCCCCCCSC1=NC=C(C=N1)C2=CC=C(C=C2)OC(=O)C3COC4(O3)CCCCC4

InChI

InChI=1S/C27H36N2O4S/c1-2-3-4-5-6-10-17-34-26-28-18-22(19-29-26)21-11-13-23(14-12-21)32-25(30)24-20-31-27(33-24)15-8-7-9-16-27/h11-14,18-19,24H,2-10,15-17,20H2,1H3