(5,6-diacetyloxy-5a-oxidanyl-5,6-dihydro-4H-benzo[a]pyren-4-yl) ethanoate

Systemtic Name: (5,6-diacetyloxy-5a-oxidanyl-5,6-dihydro-4H-benzo[a]pyren-4-yl) ethanoate Openeye Name: (5,6-diacetoxy-5a-hydroxy-5,6-dihydro-4H-benzo[a]pyren-4-yl) acetate CAS Name: acetic acid (5,6-diacetyloxy-5a-hydroxy-5,6-dihydro-4H-benzo[a]pyren-4-yl) ester IUPAC Name: (5,6-diacetyloxy-5a-hydroxy-5,6-dihydro-4H-benzo[a]pyren-4-yl) acetate Traditional Name: acetic acid (5,6-diacetoxy-5a-hydroxy-5,6-dihydro-4H-benzo[a]pyren-4-yl) ester Formula: C26H22O7 MolecularWeight: 446.44868

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1C(C2(C(C3=CC=CC=C3C4=C2C5=C(C=CC=C15)C=C4)OC(=O)C)O)OC(=O)C

Isomeric SMILES

CC(=O)OC1C(C2(C(C3=CC=CC=C3C4=C2C5=C(C=CC=C15)C=C4)OC(=O)C)O)OC(=O)C

InChI

InChI=1S/C26H22O7/c1-13(27)31-23-20-10-6-7-16-11-12-18-17-8-4-5-9-19(17)24(32-14(2)28)26(30,22(18)21(16)20)25(23)33-15(3)29/h4-12,23-25,30H,1-3H3