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

Systemtic Name: (2S)-2-[(3-hexyl-4-methyl-7-oxidanyl-2-oxidanylidene-chromen-8-yl)methylazaniumyl]propanoate Openeye Name: (2S)-2-[(3-hexyl-7-hydroxy-4-methyl-2-oxo-chromen-8-yl)methylammonio]propanoate CAS Name: (2S)-2-[(3-hexyl-7-hydroxy-4-methyl-2-oxo-1-benzopyran-8-yl)methylammonio]propanoate IUPAC Name: (2S)-2-[(3-hexyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methylazaniumyl]propanoate Traditional Name: (2S)-2-[(3-hexyl-7-hydroxy-2-keto-4-methyl-chromen-8-yl)methylammonio]propionate Formula: C20H27NO5 MolecularWeight: 361.43208

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H27NO5/c1-4-5-6-7-8-15-12(2)14-9-10-17(22)16(18(14)26-20(15)25)11-21-13(3)19(23)24/h9-10,13,21-22H,4-8,11H2,1-3H3,(H,23,24)/t13-/m0/s1