(2S,3S)-2-[3-(2-piperidin-1-ium-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylate

Systemtic Name: (2S,3S)-2-[3-(2-piperidin-1-ium-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylate Openeye Name: (2S,3S)-2-[3-(2-piperidin-1-ium-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylate CAS Name: (2S,3S)-2-[3-[2-(1-piperidin-1-iumyl)ethoxy]phenyl]-2,3-dihydro-1,4-benzodioxin-3-carboxylate IUPAC Name: (2S,3S)-2-[3-(2-piperidin-1-ium-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylate Traditional Name: (2S,3S)-2-[3-(2-piperidin-1-ium-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzodioxin-3-carboxylate Formula: C22H25NO5 MolecularWeight: 383.4376

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](CC1)CCOC2=CC=CC(=C2)C3C(OC4=CC=CC=C4O3)C(=O)[O-]

Isomeric SMILES

C1CC[NH+](CC1)CCOC2=CC=CC(=C2)[C@H]3[C@H](OC4=CC=CC=C4O3)C(=O)[O-]

InChI

InChI=1S/C22H25NO5/c24-22(25)21-20(27-18-9-2-3-10-19(18)28-21)16-7-6-8-17(15-16)26-14-13-23-11-4-1-5-12-23/h2-3,6-10,15,20-21H,1,4-5,11-14H2,(H,24,25)/t20-,21-/m0/s1