2-[2-(3,4-dimethoxyphenyl)ethyl]-3-phosphono-butanedioic acid

Systemtic Name: 2-[2-(3,4-dimethoxyphenyl)ethyl]-3-phosphono-butanedioic acid Openeye Name: 2-[2-(3,4-dimethoxyphenyl)ethyl]-3-phosphono-butanedioic acid CAS Name: 2-[2-(3,4-dimethoxyphenyl)ethyl]-3-phosphonobutanedioic acid IUPAC Name: 2-[2-(3,4-dimethoxyphenyl)ethyl]-3-phosphonobutanedioic acid Traditional Name: 2-homoveratryl-3-phosphono-succinic acid Formula: C14H19O9P MolecularWeight: 362.269021

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CCC(C(C(=O)O)P(=O)(O)O)C(=O)O)OC

Isomeric SMILES

COC1=C(C=C(C=C1)CCC(C(C(=O)O)P(=O)(O)O)C(=O)O)OC

InChI

InChI=1S/C14H19O9P/c1-22-10-6-4-8(7-11(10)23-2)3-5-9(13(15)16)12(14(17)18)24(19,20)21/h4,6-7,9,12H,3,5H2,1-2H3,(H,15,16)(H,17,18)(H2,19,20,21)