[1-deuterio-2-(5-methoxy-2-methyl-4-oxidanylidene-7-phenylmethoxy-2,3-dihydrochromen-8-yl)ethyl] 4-methylbenzenesulfonate

Systemtic Name: [1-deuterio-2-(5-methoxy-2-methyl-4-oxidanylidene-7-phenylmethoxy-2,3-dihydrochromen-8-yl)ethyl] 4-methylbenzenesulfonate Openeye Name: [2-(7-benzyloxy-5-methoxy-2-methyl-4-oxo-chroman-8-yl)-1-deuterio-ethyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [1-deuterio-2-(5-methoxy-2-methyl-4-oxo-7-phenylmethoxy-3,4-dihydro-2H-1-benzopyran-8-yl)ethyl] ester IUPAC Name: [1-deuterio-2-(5-methoxy-2-methyl-4-oxo-7-phenylmethoxy-2,3-dihydrochromen-8-yl)ethyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [2-(7-benzoxy-4-keto-5-methoxy-2-methyl-chroman-8-yl)-1-deuterio-ethyl] ester Formula: C27H28O7S MolecularWeight: 497.578182

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(=O)C2=C(O1)C(=C(C=C2OC)OCC3=CC=CC=C3)CCOS(=O)(=O)C4=CC=C(C=C4)C

Isomeric SMILES

[2H]C(CC1=C(C=C(C2=C1OC(CC2=O)C)OC)OCC3=CC=CC=C3)OS(=O)(=O)C4=CC=C(C=C4)C

InChI

InChI=1S/C27H28O7S/c1-18-9-11-21(12-10-18)35(29,30)33-14-13-22-24(32-17-20-7-5-4-6-8-20)16-25(31-3)26-23(28)15-19(2)34-27(22)26/h4-12,16,19H,13-15,17H2,1-3H3/i14D