(3R)-3-oxidanyl-3-phenethyl-hexanoate; [(1R,2S)-1-oxidanyl-1-phenyl-propan-2-yl]azanium

Systemtic Name: (3R)-3-oxidanyl-3-phenethyl-hexanoate; [(1R,2S)-1-oxidanyl-1-phenyl-propan-2-yl]azanium Openeye Name: [(1S,2R)-2-hydroxy-1-methyl-2-phenyl-ethyl]ammonium; (3R)-3-hydroxy-3-phenethyl-hexanoate CAS Name: (3R)-3-hydroxy-3-phenethylhexanoate; [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]ammonium IUPAC Name: (3R)-3-hydroxy-3-phenethylhexanoate; [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]azanium Traditional Name: [(1S,2R)-2-hydroxy-1-methyl-2-phenyl-ethyl]ammonium; (3R)-3-hydroxy-3-phenethyl-hexanoate Formula: C23H33NO4 MolecularWeight: 387.51242

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(CCC1=CC=CC=C1)(CC(=O)[O-])O.CC(C(C1=CC=CC=C1)O)[NH3+]

Isomeric SMILES

CCC[C@@](CCC1=CC=CC=C1)(CC(=O)[O-])O.C[C@@H]([C@@H](C1=CC=CC=C1)O)[NH3+]

InChI

InChI=1S/C14H20O3.C9H13NO/c1-2-9-14(17,11-13(15)16)10-8-12-6-4-3-5-7-12;1-7(10)9(11)8-5-3-2-4-6-8/h3-7,17H,2,8-11H2,1H3,(H,15,16);2-7,9,11H,10H2,1H3/t14-;7-,9-/m10/s1