1-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)cyclohexan-1-ol hydrate

Systemtic Name: 1-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)cyclohexan-1-ol hydrate Openeye Name: 1-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)cyclohexanol hydrate CAS Name: 1-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-cyclohexanol hydrate IUPAC Name: 1-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)cyclohexan-1-ol hydrate Traditional Name: 1-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)cyclohexanol hydrate Formula: C22H27NO6 MolecularWeight: 401.45288

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CCC1NCC2COC3=CC=CC=C3O2)(C4=CC5=C(C=C4)OCO5)O.O

Isomeric SMILES

C1CC(CCC1NCC2COC3=CC=CC=C3O2)(C4=CC5=C(C=C4)OCO5)O.O

InChI

InChI=1S/C22H25NO5.H2O/c24-22(15-5-6-19-21(11-15)27-14-26-19)9-7-16(8-10-22)23-12-17-13-25-18-3-1-2-4-20(18)28-17;/h1-6,11,16-17,23-24H,7-10,12-14H2;1H2