2-[(E)-3-(7-heptoxy-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid

Systemtic Name: 2-[(E)-3-(7-heptoxy-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid Openeye Name: 2-[(E)-3-(7-heptoxy-4,4-dimethyl-thiochroman-6-yl)prop-1-enyl]benzoic acid CAS Name: 2-[(E)-3-(7-heptoxy-4,4-dimethyl-2,3-dihydro-1-benzothiopyran-6-yl)prop-1-enyl]benzoic acid IUPAC Name: 2-[(E)-3-(7-heptoxy-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid Traditional Name: 2-[(E)-3-(7-heptoxy-4,4-dimethyl-thiochroman-6-yl)prop-1-enyl]benzoic acid Formula: C28H36O3S MolecularWeight: 452.64864

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCOC1=C(C=C2C(=C1)SCCC2(C)C)CC=CC3=CC=CC=C3C(=O)O

Isomeric SMILES

CCCCCCCOC1=C(C=C2C(=C1)SCCC2(C)C)C/C=C/C3=CC=CC=C3C(=O)O

InChI

InChI=1S/C28H36O3S/c1-4-5-6-7-10-17-31-25-20-26-24(28(2,3)16-18-32-26)19-22(25)14-11-13-21-12-8-9-15-23(21)27(29)30/h8-9,11-13,15,19-20H,4-7,10,14,16-18H2,1-3H3,(H,29,30)/b13-11+