dicalcium [4-[3-oxidanylidene-1-(4-phosphonatooxyphenyl)-2-benzofuran-1-yl]phenyl] phosphate

Systemtic Name: dicalcium [4-[3-oxidanylidene-1-(4-phosphonatooxyphenyl)-2-benzofuran-1-yl]phenyl] phosphate Openeye Name: dicalcium [4-[3-oxo-1-(4-phosphonatooxyphenyl)isobenzofuran-1-yl]phenyl] phosphate CAS Name: dicalcium [4-[3-oxo-1-(4-phosphonatooxyphenyl)-1-isobenzofuranyl]phenyl] phosphate IUPAC Name: dicalcium [4-[3-oxo-1-(4-phosphonatooxyphenyl)-2-benzofuran-1-yl]phenyl] phosphate Traditional Name: dicalcium [4-[3-keto-1-(4-phosphatophenyl)phthalan-1-yl]phenyl] phosphate Formula: C20H12Ca2O10P2 MolecularWeight: 554.406802

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)OP(=O)([O-])[O-])C4=CC=C(C=C4)OP(=O)([O-])[O-].[Ca+2].[Ca+2]

Isomeric SMILES

C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)OP(=O)([O-])[O-])C4=CC=C(C=C4)OP(=O)([O-])[O-].[Ca+2].[Ca+2]

InChI

InChI=1S/C20H16O10P2.2Ca/c21-19-17-3-1-2-4-18(17)20(28-19,13-5-9-15(10-6-13)29-31(22,23)24)14-7-11-16(12-8-14)30-32(25,26)27;;/h1-12H,(H2,22,23,24)(H2,25,26,27);;/q;2*+2/p-4