trisodium 4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol phosphate

Systemtic Name: trisodium 4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol phosphate Openeye Name: trisodium 4-[(E)-1-ethyl-2-(4-hydroxyphenyl)but-1-enyl]phenol phosphate CAS Name: trisodium 4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol phosphate IUPAC Name: trisodium 4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol phosphate Traditional Name: trisodium 4-[(E)-1-ethyl-2-(4-hydroxyphenyl)but-1-enyl]phenol phosphate Formula: C36H40Na3O8P MolecularWeight: 700.641071

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(=C(CC)C1=CC=C(C=C1)O)C2=CC=C(C=C2)O.CCC(=C(CC)C1=CC=C(C=C1)O)C2=CC=C(C=C2)O.[O-]P(=O)([O-])[O-].[Na+].[Na+].[Na+]

Isomeric SMILES

CC/C(=C(\C1=CC=C(C=C1)O)/CC)/C2=CC=C(C=C2)O.CC/C(=C(\C1=CC=C(C=C1)O)/CC)/C2=CC=C(C=C2)O.[O-]P(=O)([O-])[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/2C18H20O2.3Na.H3O4P/c2*1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14;;;;1-5(2,3)4/h2*5-12,19-20H,3-4H2,1-2H3;;;;(H3,1,2,3,4)/q;;3*+1;/p-3/b2*18-17+;;;;