sodium 2-[6-oxidanyl-3-oxidanylidene-2-(phenylmethyl)-4,4a-dihydroxanthen-9-yl]benzoate

Systemtic Name: sodium 2-[6-oxidanyl-3-oxidanylidene-2-(phenylmethyl)-4,4a-dihydroxanthen-9-yl]benzoate Openeye Name: sodium 2-(2-benzyl-6-hydroxy-3-oxo-4,4a-dihydroxanthen-9-yl)benzoate CAS Name: sodium 2-[6-hydroxy-3-oxo-2-(phenylmethyl)-4,4a-dihydroxanthen-9-yl]benzoate IUPAC Name: sodium 2-(2-benzyl-6-hydroxy-3-oxo-4,4a-dihydroxanthen-9-yl)benzoate Traditional Name: sodium 2-(2-benzyl-6-hydroxy-3-keto-4,4a-dihydroxanthen-9-yl)benzoate Formula: C27H19NaO5 MolecularWeight: 446.42653

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Descriptors Computed from Structure

Canonical SMILES:

C1C2C(=C(C3=C(O2)C=C(C=C3)O)C4=CC=CC=C4C(=O)[O-])C=C(C1=O)CC5=CC=CC=C5.[Na+]

Isomeric SMILES

C1C2C(=C(C3=C(O2)C=C(C=C3)O)C4=CC=CC=C4C(=O)[O-])C=C(C1=O)CC5=CC=CC=C5.[Na+]

InChI

InChI=1S/C27H20O5.Na/c28-18-10-11-21-24(14-18)32-25-15-23(29)17(12-16-6-2-1-3-7-16)13-22(25)26(21)19-8-4-5-9-20(19)27(30)31;/h1-11,13-14,25,28H,12,15H2,(H,30,31);/q;+1/p-1