7a-methyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione; iron(2+)

Systemtic Name: 7a-methyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione; iron(2+) Openeye Name: ferrous 7a-methyl-4,5,6,7-tetrahydro-3aH-isobenzofuran-1,3-dione CAS Name: 7a-methyl-4,5,6,7-tetrahydro-3aH-isobenzofuran-1,3-dione; iron(2+) IUPAC Name: 7a-methyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione; iron(2+) Traditional Name: ferrous 7a-methyl-4,5,6,7-tetrahydro-3aH-isobenzofuran-1,3-quinone Formula: C54H72FeO18+2 MolecularWeight: 1064.98368

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Descriptors Computed from Structure

Canonical SMILES:

CC12CCCCC1C(=O)OC2=O.CC12CCCCC1C(=O)OC2=O.CC12CCCCC1C(=O)OC2=O.CC12CCCCC1C(=O)OC2=O.CC12CCCCC1C(=O)OC2=O.CC12CCCCC1C(=O)OC2=O.[Fe+2]

Isomeric SMILES

CC12CCCCC1C(=O)OC2=O.CC12CCCCC1C(=O)OC2=O.CC12CCCCC1C(=O)OC2=O.CC12CCCCC1C(=O)OC2=O.CC12CCCCC1C(=O)OC2=O.CC12CCCCC1C(=O)OC2=O.[Fe+2]

InChI

InChI=1S/6C9H12O3.Fe/c6*1-9-5-3-2-4-6(9)7(10)12-8(9)11;/h6*6H,2-5H2,1H3;/q;;;;;;+2