2-[2,7-bis(2-carboxyethyl)-3-oxidanyl-6-oxidanylidene-xanthen-9-yl]terephthalic acid

Systemtic Name: 2-[2,7-bis(2-carboxyethyl)-3-oxidanyl-6-oxidanylidene-xanthen-9-yl]terephthalic acid Openeye Name: 2-[2,7-bis(2-carboxyethyl)-3-hydroxy-6-oxo-xanthen-9-yl]terephthalic acid CAS Name: 2-[2,7-bis(2-carboxyethyl)-3-hydroxy-6-oxo-9-xanthenyl]terephthalic acid IUPAC Name: 2-[2,7-bis(2-carboxyethyl)-3-hydroxy-6-oxoxanthen-9-yl]terephthalic acid Traditional Name: 2-[2,7-bis(2-carboxyethyl)-3-hydroxy-6-keto-xanthen-9-yl]terephthalic acid Formula: C27H20O11 MolecularWeight: 520.4411

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1C(=O)O)C2=C3C=C(C(=O)C=C3OC4=CC(=C(C=C42)CCC(=O)O)O)CCC(=O)O)C(=O)O

Isomeric SMILES

C1=CC(=C(C=C1C(=O)O)C2=C3C=C(C(=O)C=C3OC4=CC(=C(C=C42)CCC(=O)O)O)CCC(=O)O)C(=O)O

InChI

InChI=1S/C27H20O11/c28-19-10-21-17(7-12(19)2-5-23(30)31)25(16-9-14(26(34)35)1-4-15(16)27(36)37)18-8-13(3-6-24(32)33)20(29)11-22(18)38-21/h1,4,7-11,28H,2-3,5-6H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)