disodium [5-methyl-4-[1-(2-methyl-4-oxidanyl-5-propan-2-yl-phenyl)-3-oxidanylidene-2-benzofuran-1-yl]-2-propan-2-yl-phenyl] phosphate hydrate

Systemtic Name: disodium [5-methyl-4-[1-(2-methyl-4-oxidanyl-5-propan-2-yl-phenyl)-3-oxidanylidene-2-benzofuran-1-yl]-2-propan-2-yl-phenyl] phosphate hydrate Openeye Name: disodium [4-[1-(4-hydroxy-5-isopropyl-2-methyl-phenyl)-3-oxo-isobenzofuran-1-yl]-2-isopropyl-5-methyl-phenyl] phosphate hydrate CAS Name: disodium [4-[1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-1-isobenzofuranyl]-5-methyl-2-propan-2-ylphenyl] phosphate hydrate IUPAC Name: disodium [4-[1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] phosphate hydrate Traditional Name: disodium [4-[1-(4-hydroxy-5-isopropyl-2-methyl-phenyl)-3-keto-phthalan-1-yl]-2-isopropyl-5-methyl-phenyl] phosphate hydrate Formula: C28H31Na2O8P MolecularWeight: 572.494241

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C=C4C)OP(=O)([O-])[O-])C(C)C)C(C)C)O.O.[Na+].[Na+]

Isomeric SMILES

CC1=CC(=C(C=C1C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C=C4C)OP(=O)([O-])[O-])C(C)C)C(C)C)O.O.[Na+].[Na+]

InChI

InChI=1S/C28H31O7P.2Na.H2O/c1-15(2)20-13-23(17(5)11-25(20)29)28(22-10-8-7-9-19(22)27(30)34-28)24-14-21(16(3)4)26(12-18(24)6)35-36(31,32)33;;;/h7-16,29H,1-6H3,(H2,31,32,33);;;1H2/q;2*+1;/p-2