(E)-3-[3-methoxy-5-(6-methoxy-4-sulfooxy-3,4-dihydro-2H-chromen-3-yl)-4-oxidanyl-phenyl]prop-2-enoic acid

Systemtic Name: (E)-3-[3-methoxy-5-(6-methoxy-4-sulfooxy-3,4-dihydro-2H-chromen-3-yl)-4-oxidanyl-phenyl]prop-2-enoic acid Openeye Name: (E)-3-[4-hydroxy-3-methoxy-5-(6-methoxy-4-sulfooxy-chroman-3-yl)phenyl]prop-2-enoic acid CAS Name: (E)-3-[4-hydroxy-3-methoxy-5-(6-methoxy-4-sulfooxy-3,4-dihydro-2H-1-benzopyran-3-yl)phenyl]-2-propenoic acid IUPAC Name: (E)-3-[4-hydroxy-3-methoxy-5-(6-methoxy-4-sulfooxy-3,4-dihydro-2H-chromen-3-yl)phenyl]prop-2-enoic acid Traditional Name: (E)-3-[4-hydroxy-3-methoxy-5-(6-methoxy-4-sulfoxy-chroman-3-yl)phenyl]acrylic acid Formula: C20H20O10S MolecularWeight: 452.4318

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC2=C(C=C1)OCC(C2OS(=O)(=O)O)C3=C(C(=CC(=C3)C=CC(=O)O)OC)O

Isomeric SMILES

COC1=CC2=C(C=C1)OCC(C2OS(=O)(=O)O)C3=C(C(=CC(=C3)/C=C/C(=O)O)OC)O

InChI

InChI=1S/C20H20O10S/c1-27-12-4-5-16-14(9-12)20(30-31(24,25)26)15(10-29-16)13-7-11(3-6-18(21)22)8-17(28-2)19(13)23/h3-9,15,20,23H,10H2,1-2H3,(H,21,22)(H,24,25,26)/b6-3+