(2R)-2-[(3-hexyl-4-methyl-7-oxidanyl-2-oxidanylidene-chromen-8-yl)methylazaniumyl]-3-phenyl-propanoate

Systemtic Name: (2R)-2-[(3-hexyl-4-methyl-7-oxidanyl-2-oxidanylidene-chromen-8-yl)methylazaniumyl]-3-phenyl-propanoate Openeye Name: (2R)-2-[(3-hexyl-7-hydroxy-4-methyl-2-oxo-chromen-8-yl)methylammonio]-3-phenyl-propanoate CAS Name: (2R)-2-[(3-hexyl-7-hydroxy-4-methyl-2-oxo-1-benzopyran-8-yl)methylammonio]-3-phenylpropanoate IUPAC Name: (2R)-2-[(3-hexyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methylazaniumyl]-3-phenylpropanoate Traditional Name: (2R)-2-[(3-hexyl-7-hydroxy-2-keto-4-methyl-chromen-8-yl)methylammonio]-3-phenyl-propionate Formula: C26H31NO5 MolecularWeight: 437.52804

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=C(C2=C(C(=C(C=C2)O)C[NH2+]C(CC3=CC=CC=C3)C(=O)[O-])OC1=O)C

Isomeric SMILES

CCCCCCC1=C(C2=C(C(=C(C=C2)O)C[NH2+][C@H](CC3=CC=CC=C3)C(=O)[O-])OC1=O)C

InChI

InChI=1S/C26H31NO5/c1-3-4-5-9-12-20-17(2)19-13-14-23(28)21(24(19)32-26(20)31)16-27-22(25(29)30)15-18-10-7-6-8-11-18/h6-8,10-11,13-14,22,27-28H,3-5,9,12,15-16H2,1-2H3,(H,29,30)/t22-/m1/s1