(E)-4-[5-(1-adamantyl)-2-bromanyl-4-methoxy-phenyl]-3-methoxycarbonyl-but-3-enoic acid

Systemtic Name: (E)-4-[5-(1-adamantyl)-2-bromanyl-4-methoxy-phenyl]-3-methoxycarbonyl-but-3-enoic acid Openeye Name: (E)-4-[5-(1-adamantyl)-2-bromo-4-methoxy-phenyl]-3-methoxycarbonyl-but-3-enoic acid CAS Name: (E)-4-[5-(1-adamantyl)-2-bromo-4-methoxyphenyl]-3-methoxycarbonyl-3-butenoic acid IUPAC Name: (E)-4-[5-(1-adamantyl)-2-bromo-4-methoxyphenyl]-3-methoxycarbonylbut-3-enoic acid Traditional Name: (E)-4-[5-(1-adamantyl)-2-bromo-4-methoxy-phenyl]-3-carbomethoxy-but-3-enoic acid Formula: C23H27BrO5 MolecularWeight: 463.36148

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C(=C1)Br)C=C(CC(=O)O)C(=O)OC)C23CC4CC(C2)CC(C4)C3

Isomeric SMILES

COC1=C(C=C(C(=C1)Br)/C=C(\CC(=O)O)/C(=O)OC)C23CC4CC(C2)CC(C4)C3

InChI

InChI=1S/C23H27BrO5/c1-28-20-9-19(24)16(6-17(8-21(25)26)22(27)29-2)7-18(20)23-10-13-3-14(11-23)5-15(4-13)12-23/h6-7,9,13-15H,3-5,8,10-12H2,1-2H3,(H,25,26)/b17-6+