calcium; 6-(5,5-dimethyl-6-oxidanidyl-6-oxidanylidene-hexoxy)-2,2-dimethyl-hexanoate; 3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one

Systemtic Name: calcium; 6-(5,5-dimethyl-6-oxidanidyl-6-oxidanylidene-hexoxy)-2,2-dimethyl-hexanoate; 3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one Openeye Name: calcium; 6-(5,5-dimethyl-6-oxido-6-oxo-hexoxy)-2,2-dimethyl-hexanoate; 3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one CAS Name: calcium; 6-(5,5-dimethyl-6-oxido-6-oxohexoxy)-2,2-dimethylhexanoate; 3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one IUPAC Name: calcium; 6-(5,5-dimethyl-6-oxido-6-oxohexoxy)-2,2-dimethylhexanoate; 3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one Traditional Name: calcium; 6-(6-keto-5,5-dimethyl-6-oxido-hexoxy)-2,2-dimethyl-hexanoate; 3-(4-mesylphenyl)-4-phenyl-2H-furan-5-one Formula: C33H42CaO9S MolecularWeight: 654.82418

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(CCCCOCCCCC(C)(C)C(=O)[O-])C(=O)[O-].CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)OC2)C3=CC=CC=C3.[Ca+2]

Isomeric SMILES

CC(C)(CCCCOCCCCC(C)(C)C(=O)[O-])C(=O)[O-].CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)OC2)C3=CC=CC=C3.[Ca+2]

InChI

InChI=1S/C17H14O4S.C16H30O5.Ca/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13;1-15(2,13(17)18)9-5-7-11-21-12-8-6-10-16(3,4)14(19)20;/h2-10H,11H2,1H3;5-12H2,1-4H3,(H,17,18)(H,19,20);/q;;+2/p-2