phenethyl 4-(6-bromanyl-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxidanylidene-1,4,4a,6-tetrahydroquinoline-3-carboxylate

Systemtic Name: phenethyl 4-(6-bromanyl-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxidanylidene-1,4,4a,6-tetrahydroquinoline-3-carboxylate Openeye Name: phenethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate CAS Name: 4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylic acid phenethyl ester IUPAC Name: phenethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate Traditional Name: 4-(6-bromo-1,3-benzodioxol-5-yl)-5-keto-2,7,7-trimethyl-1,4,4a,6-tetrahydroquinoline-3-carboxylic acid phenethyl ester Formula: C28H28BrNO5 MolecularWeight: 538.42962

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(C2C(=O)CC(C=C2N1)(C)C)C3=CC4=C(C=C3Br)OCO4)C(=O)OCCC5=CC=CC=C5

Isomeric SMILES

CC1=C(C(C2C(=O)CC(C=C2N1)(C)C)C3=CC4=C(C=C3Br)OCO4)C(=O)OCCC5=CC=CC=C5

InChI

InChI=1S/C28H28BrNO5/c1-16-24(27(32)33-10-9-17-7-5-4-6-8-17)25(18-11-22-23(12-19(18)29)35-15-34-22)26-20(30-16)13-28(2,3)14-21(26)31/h4-8,11-13,25-26,30H,9-10,14-15H2,1-3H3