4-[3,5-bis(4-methoxycarbonylphenyl)-1-adamantyl]benzoic acid

Systemtic Name: 4-[3,5-bis(4-methoxycarbonylphenyl)-1-adamantyl]benzoic acid Openeye Name: 4-[3,5-bis(4-methoxycarbonylphenyl)-1-adamantyl]benzoic acid CAS Name: 4-[3,5-bis(4-methoxycarbonylphenyl)-1-adamantyl]benzoic acid IUPAC Name: 4-[3,5-bis(4-methoxycarbonylphenyl)-1-adamantyl]benzoic acid Traditional Name: 4-[3,5-bis(4-carbomethoxyphenyl)-1-adamantyl]benzoic acid Formula: C33H32O6 MolecularWeight: 524.60358

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C23CC4CC(C2)(CC(C4)(C3)C5=CC=C(C=C5)C(=O)OC)C6=CC=C(C=C6)C(=O)O

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C23CC4CC(C2)(CC(C4)(C3)C5=CC=C(C=C5)C(=O)OC)C6=CC=C(C=C6)C(=O)O

InChI

InChI=1S/C33H32O6/c1-38-29(36)23-5-11-26(12-6-23)32-16-21-15-31(18-32,25-9-3-22(4-10-25)28(34)35)19-33(17-21,20-32)27-13-7-24(8-14-27)30(37)39-2/h3-14,21H,15-20H2,1-2H3,(H,34,35)