calcium; 2-methoxyethanoate; (2R,3R)-4-oxidanyl-4-oxidanylidene-2,3-bis(phenylcarbonyloxy)butanoate; hydrate

Systemtic Name: calcium; 2-methoxyethanoate; (2R,3R)-4-oxidanyl-4-oxidanylidene-2,3-bis(phenylcarbonyloxy)butanoate; hydrate Openeye Name: calcium; (2R,3R)-2,3-dibenzoyloxy-4-hydroxy-4-oxo-butanoate; 2-methoxyacetate; hydrate CAS Name: calcium; (2R,3R)-2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate; 2-methoxyacetate; hydrate IUPAC Name: calcium; (2R,3R)-2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate; 2-methoxyacetate; hydrate Traditional Name: calcium; (2R,3R)-2,3-dibenzoyloxy-4-hydroxy-4-keto-butyrate; 2-methoxyacetate; hydrate Formula: C21H20CaO12 MolecularWeight: 504.4543

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Descriptors Computed from Structure

Canonical SMILES:

COCC(=O)[O-].C1=CC=C(C=C1)C(=O)OC(C(C(=O)[O-])OC(=O)C2=CC=CC=C2)C(=O)O.O.[Ca+2]

Isomeric SMILES

COCC(=O)[O-].C1=CC=C(C=C1)C(=O)O[C@H]([C@H](C(=O)[O-])OC(=O)C2=CC=CC=C2)C(=O)O.O.[Ca+2]

InChI

InChI=1S/C18H14O8.C3H6O3.Ca.H2O/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;1-6-2-3(4)5;;/h1-10,13-14H,(H,19,20)(H,21,22);2H2,1H3,(H,4,5);;1H2/q;;+2;/p-2/t13-,14-;;;/m1.../s1