[(2R,3S)-3-(4-methylphenyl)carbonyloxy-2-oxidanyl-5,5-di(pyren-1-yl)pentyl] 4-methylbenzoate

Systemtic Name: [(2R,3S)-3-(4-methylphenyl)carbonyloxy-2-oxidanyl-5,5-di(pyren-1-yl)pentyl] 4-methylbenzoate Openeye Name: [(2R,3S)-2-hydroxy-3-(4-methylbenzoyl)oxy-5,5-di(pyren-1-yl)pentyl] 4-methylbenzoate CAS Name: 4-methylbenzoic acid [(2R,3S)-2-hydroxy-3-[(4-methylphenyl)-oxomethoxy]-5,5-bis(1-pyrenyl)pentyl] ester IUPAC Name: [(2R,3S)-2-hydroxy-3-(4-methylbenzoyl)oxy-5,5-di(pyren-1-yl)pentyl] 4-methylbenzoate Traditional Name: 4-methylbenzoic acid [(2R,3S)-2-hydroxy-3-p-toluoyloxy-5,5-di(pyren-1-yl)pentyl] ester Formula: C53H40O5 MolecularWeight: 756.8817

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)OCC(C(CC(C2=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C2)C6=C7C=CC8=CC=CC9=C8C7=C(C=C9)C=C6)OC(=O)C1=CC=C(C=C1)C)O

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)OC[C@H]([C@H](CC(C2=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C2)C6=C7C=CC8=CC=CC9=C8C7=C(C=C9)C=C6)OC(=O)C1=CC=C(C=C1)C)O

InChI

InChI=1S/C53H40O5/c1-31-9-13-39(14-10-31)52(55)57-30-46(54)47(58-53(56)40-15-11-32(2)12-16-40)29-45(41-25-21-37-19-17-33-5-3-7-35-23-27-43(41)50(37)48(33)35)42-26-22-38-20-18-34-6-4-8-36-24-28-44(42)51(38)49(34)36/h3-28,45-47,54H,29-30H2,1-2H3/t46-,47+/m1/s1