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

Systemtic Name: 2-[4-(2-methyl-3-oxidanyl-propoxy)phenyl]ethynyl 3-(1-adamantyl)benzoate Openeye Name: 2-[4-(3-hydroxy-2-methyl-propoxy)phenyl]ethynyl 3-(1-adamantyl)benzoate CAS Name: 3-(1-adamantyl)benzoic acid 2-[4-(3-hydroxy-2-methylpropoxy)phenyl]ethynyl ester IUPAC Name: 2-[4-(3-hydroxy-2-methylpropoxy)phenyl]ethynyl 3-(1-adamantyl)benzoate Traditional Name: 3-(1-adamantyl)benzoic acid 2-[4-(3-hydroxy-2-methyl-propoxy)phenyl]ethynyl ester Formula: C29H32O4 MolecularWeight: 444.56198

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C29H32O4/c1-20(18-30)19-33-27-7-5-21(6-8-27)9-10-32-28(31)25-3-2-4-26(14-25)29-15-22-11-23(16-29)13-24(12-22)17-29/h2-8,14,20,22-24,30H,11-13,15-19H2,1H3