phenethyl (4R)-4-(3-bromanyl-5-ethoxy-4-oxidanyl-phenyl)-2,7,7-trimethyl-5-oxidanylidene-4,4a,6,8-tetrahydroquinoline-3-carboxylate

Systemtic Name: phenethyl (4R)-4-(3-bromanyl-5-ethoxy-4-oxidanyl-phenyl)-2,7,7-trimethyl-5-oxidanylidene-4,4a,6,8-tetrahydroquinoline-3-carboxylate Openeye Name: phenethyl (4R)-4-(3-bromo-5-ethoxy-4-hydroxy-phenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate CAS Name: (4R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylic acid phenethyl ester IUPAC Name: phenethyl (4R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate Traditional Name: (4R)-4-(3-bromo-5-ethoxy-4-hydroxy-phenyl)-5-keto-2,7,7-trimethyl-4,4a,6,8-tetrahydroquinoline-3-carboxylic acid phenethyl ester Formula: C29H32BrNO5 MolecularWeight: 554.47208

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C(=CC(=C1)C2C3C(=NC(=C2C(=O)OCCC4=CC=CC=C4)C)CC(CC3=O)(C)C)Br)O

Isomeric SMILES

CCOC1=C(C(=CC(=C1)[C@H]2C3C(=NC(=C2C(=O)OCCC4=CC=CC=C4)C)CC(CC3=O)(C)C)Br)O

InChI

InChI=1S/C29H32BrNO5/c1-5-35-23-14-19(13-20(30)27(23)33)25-24(28(34)36-12-11-18-9-7-6-8-10-18)17(2)31-21-15-29(3,4)16-22(32)26(21)25/h6-10,13-14,25-26,33H,5,11-12,15-16H2,1-4H3/t25-,26?/m1/s1