3-[6-ethyl-5-(4-hydroxyphenyl)benzo[b][1]benzoxepin-2-yl]oxypropane-1,2-diol hydrate

Systemtic Name: 3-[6-ethyl-5-(4-hydroxyphenyl)benzo[b][1]benzoxepin-2-yl]oxypropane-1,2-diol hydrate Openeye Name: 3-[6-ethyl-5-(4-hydroxyphenyl)benzo[b][1]benzoxepin-2-yl]oxypropane-1,2-diol hydrate CAS Name: 3-[[6-ethyl-5-(4-hydroxyphenyl)-2-benzo[b][1]benzoxepinyl]oxy]propane-1,2-diol hydrate IUPAC Name: 3-[6-ethyl-5-(4-hydroxyphenyl)benzo[b][1]benzoxepin-2-yl]oxypropane-1,2-diol hydrate Traditional Name: 3-[6-ethyl-5-(4-hydroxyphenyl)benzo[b][1]benzoxepin-2-yl]oxypropane-1,2-diol hydrate Formula: C25H26O6 MolecularWeight: 422.47034

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C2=C(C=C(C=C2)OCC(CO)O)OC3=CC=CC=C31)C4=CC=C(C=C4)O.O

Isomeric SMILES

CCC1=C(C2=C(C=C(C=C2)OCC(CO)O)OC3=CC=CC=C31)C4=CC=C(C=C4)O.O

InChI

InChI=1S/C25H24O5.H2O/c1-2-20-21-5-3-4-6-23(21)30-24-13-19(29-15-18(28)14-26)11-12-22(24)25(20)16-7-9-17(27)10-8-16;/h3-13,18,26-28H,2,14-15H2,1H3;1H2