calcium; methyl (2R)-2-oxidanyl-2-phenyl-ethanoate; (2R,3R)-4-oxidanyl-4-oxidanylidene-2,3-bis(phenylcarbonyloxy)butanoate

Systemtic Name: calcium; methyl (2R)-2-oxidanyl-2-phenyl-ethanoate; (2R,3R)-4-oxidanyl-4-oxidanylidene-2,3-bis(phenylcarbonyloxy)butanoate Openeye Name: calcium; (2R,3R)-2,3-dibenzoyloxy-4-hydroxy-4-oxo-butanoate; methyl (2R)-2-hydroxy-2-phenyl-acetate CAS Name: calcium; (2R,3R)-2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate; (2R)-2-hydroxy-2-phenylacetic acid methyl ester IUPAC Name: calcium; (2R,3R)-2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate; methyl (2R)-2-hydroxy-2-phenylacetate Traditional Name: calcium; (2R,3R)-2,3-dibenzoyloxy-4-hydroxy-4-keto-butyrate; (2R)-2-hydroxy-2-phenyl-acetic acid methyl ester Formula: C54H46CaO22 MolecularWeight: 1087.00784

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/2C18H14O8.2C9H10O3.Ca/c2*19-15(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;2*1-12-9(11)8(10)7-5-3-2-4-6-7;/h2*1-10,13-14H,(H,19,20)(H,21,22);2*2-6,8,10H,1H3;/q;;;;+2/p-2/t2*13-,14-;2*8-;/m1111./s1