3,7-bis(2-ethyl-2-oxidanyl-butanoyl)benzo[b][1]benzothiepine-5,6-dione

Systemtic Name: 3,7-bis(2-ethyl-2-oxidanyl-butanoyl)benzo[b][1]benzothiepine-5,6-dione Openeye Name: 3,7-bis(2-ethyl-2-hydroxy-butanoyl)benzo[b][1]benzothiepine-5,6-dione CAS Name: 3,7-bis(2-ethyl-2-hydroxy-1-oxobutyl)benzo[b][1]benzothiepin-5,6-dione IUPAC Name: 3,7-bis(2-ethyl-2-hydroxybutanoyl)benzo[b][1]benzothiepine-5,6-dione Traditional Name: 3,7-bis(2-ethyl-2-hydroxy-butanoyl)benzo[b][1]benzothiepin-5,6-quinone Formula: C26H28O6S MolecularWeight: 468.56192

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)(C(=O)C1=CC2=C(C=C1)SC3=CC=CC(=C3C(=O)C2=O)C(=O)C(CC)(CC)O)O

Isomeric SMILES

CCC(CC)(C(=O)C1=CC2=C(C=C1)SC3=CC=CC(=C3C(=O)C2=O)C(=O)C(CC)(CC)O)O

InChI

InChI=1S/C26H28O6S/c1-5-25(31,6-2)23(29)15-12-13-18-17(14-15)21(27)22(28)20-16(10-9-11-19(20)33-18)24(30)26(32,7-3)8-4/h9-14,31-32H,5-8H2,1-4H3