4-[2-[3-(1-adamantyl)-4-(2-methyl-3-oxidanyl-propoxy)phenyl]ethynyl]-2-oxidanyl-benzoic acid

Systemtic Name: 4-[2-[3-(1-adamantyl)-4-(2-methyl-3-oxidanyl-propoxy)phenyl]ethynyl]-2-oxidanyl-benzoic acid Openeye Name: 4-[2-[3-(1-adamantyl)-4-(3-hydroxy-2-methyl-propoxy)phenyl]ethynyl]-2-hydroxy-benzoic acid CAS Name: 4-[2-[3-(1-adamantyl)-4-(3-hydroxy-2-methylpropoxy)phenyl]ethynyl]-2-hydroxybenzoic acid IUPAC Name: 4-[2-[3-(1-adamantyl)-4-(3-hydroxy-2-methylpropoxy)phenyl]ethynyl]-2-hydroxybenzoic acid Traditional Name: 4-[2-[3-(1-adamantyl)-4-(3-hydroxy-2-methyl-propoxy)phenyl]ethynyl]-2-hydroxy-benzoic acid Formula: C29H32O5 MolecularWeight: 460.56138

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Descriptors Computed from Structure

Canonical SMILES:

CC(CO)COC1=C(C=C(C=C1)C#CC2=CC(=C(C=C2)C(=O)O)O)C34CC5CC(C3)CC(C5)C4

Isomeric SMILES

CC(CO)COC1=C(C=C(C=C1)C#CC2=CC(=C(C=C2)C(=O)O)O)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C29H32O5/c1-18(16-30)17-34-27-7-5-19(2-3-20-4-6-24(28(32)33)26(31)12-20)11-25(27)29-13-21-8-22(14-29)10-23(9-21)15-29/h4-7,11-12,18,21-23,30-31H,8-10,13-17H2,1H3,(H,32,33)