2-[1-methoxycarbonyl-5,6,7-trimethyl-3,8-bis(oxidanyl)-9-oxidanylidene-xanthen-2-yl]sulfanylethanoic acid

Systemtic Name: 2-[1-methoxycarbonyl-5,6,7-trimethyl-3,8-bis(oxidanyl)-9-oxidanylidene-xanthen-2-yl]sulfanylethanoic acid Openeye Name: 2-(3,8-dihydroxy-1-methoxycarbonyl-5,6,7-trimethyl-9-oxo-xanthen-2-yl)sulfanylacetic acid CAS Name: 2-[(3,8-dihydroxy-1-methoxycarbonyl-5,6,7-trimethyl-9-oxo-2-xanthenyl)thio]acetic acid IUPAC Name: 2-(3,8-dihydroxy-1-methoxycarbonyl-5,6,7-trimethyl-9-oxoxanthen-2-yl)sulfanylacetic acid Traditional Name: 2-[(1-carbomethoxy-3,8-dihydroxy-9-keto-5,6,7-trimethyl-xanthen-2-yl)thio]acetic acid Formula: C20H18O8S MolecularWeight: 418.41712

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=C(C(=C1C)O)C(=O)C3=C(C(=C(C=C3O2)O)SCC(=O)O)C(=O)OC)C

Isomeric SMILES

CC1=C(C2=C(C(=C1C)O)C(=O)C3=C(C(=C(C=C3O2)O)SCC(=O)O)C(=O)OC)C

InChI

InChI=1S/C20H18O8S/c1-7-8(2)16(24)15-17(25)13-11(28-18(15)9(7)3)5-10(21)19(29-6-12(22)23)14(13)20(26)27-4/h5,21,24H,6H2,1-4H3,(H,22,23)