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

Systemtic Name: 2-[[1-methoxycarbonyl-5,6,7-trimethyl-3,8-bis(oxidanyl)-9H-xanthen-2-yl]sulfanyl]ethanoic acid Openeye Name: 2-[(3,8-dihydroxy-1-methoxycarbonyl-5,6,7-trimethyl-9H-xanthen-2-yl)sulfanyl]acetic acid CAS Name: 2-[(3,8-dihydroxy-1-methoxycarbonyl-5,6,7-trimethyl-9H-xanthen-2-yl)thio]acetic acid IUPAC Name: 2-[(3,8-dihydroxy-1-methoxycarbonyl-5,6,7-trimethyl-9H-xanthen-2-yl)sulfanyl]acetic acid Traditional Name: 2-[(1-carbomethoxy-3,8-dihydroxy-5,6,7-trimethyl-9H-xanthen-2-yl)thio]acetic acid Formula: C20H20O7S MolecularWeight: 404.4336

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=C(CC3=C(C(=C(C=C3O2)O)SCC(=O)O)C(=O)OC)C(=C1C)O)C

Isomeric SMILES

CC1=C(C2=C(CC3=C(C(=C(C=C3O2)O)SCC(=O)O)C(=O)OC)C(=C1C)O)C

InChI

InChI=1S/C20H20O7S/c1-8-9(2)17(24)12-5-11-14(27-18(12)10(8)3)6-13(21)19(28-7-15(22)23)16(11)20(25)26-4/h6,21,24H,5,7H2,1-4H3,(H,22,23)