(2R,3R)-3-methyl-2-[(4-oxidanyl-7-oxidanylidene-3-phenoxy-5,6,8,8a-tetrahydrochromen-8-yl)methylazaniumyl]pentanoate

Systemtic Name: (2R,3R)-3-methyl-2-[(4-oxidanyl-7-oxidanylidene-3-phenoxy-5,6,8,8a-tetrahydrochromen-8-yl)methylazaniumyl]pentanoate Openeye Name: (2R,3R)-2-[(4-hydroxy-7-oxo-3-phenoxy-5,6,8,8a-tetrahydrochromen-8-yl)methylammonio]-3-methyl-pentanoate CAS Name: (2R,3R)-2-[(4-hydroxy-7-oxo-3-phenoxy-5,6,8,8a-tetrahydro-1-benzopyran-8-yl)methylammonio]-3-methylpentanoate IUPAC Name: (2R,3R)-2-[(4-hydroxy-7-oxo-3-phenoxy-5,6,8,8a-tetrahydrochromen-8-yl)methylazaniumyl]-3-methylpentanoate Traditional Name: (2R,3R)-2-[(4-hydroxy-7-keto-3-phenoxy-5,6,8,8a-tetrahydrochromen-8-yl)methylammonio]-3-methyl-valerate Formula: C22H27NO6 MolecularWeight: 401.45288

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)[O-])[NH2+]CC1C2C(=C(C(=CO2)OC3=CC=CC=C3)O)CCC1=O

Isomeric SMILES

CC[C@@H](C)[C@H](C(=O)[O-])[NH2+]CC1C2C(=C(C(=CO2)OC3=CC=CC=C3)O)CCC1=O

InChI

InChI=1S/C22H27NO6/c1-3-13(2)19(22(26)27)23-11-16-17(24)10-9-15-20(25)18(12-28-21(15)16)29-14-7-5-4-6-8-14/h4-8,12-13,16,19,21,23,25H,3,9-11H2,1-2H3,(H,26,27)/t13-,16?,19-,21?/m1/s1