6-[1,2-bis(oxidanyl)-3-oxidanylidene-docosan-2-yl]-6-[(E)-octadec-9-enoyl]oxane-2,5-dione

Systemtic Name: 6-[1,2-bis(oxidanyl)-3-oxidanylidene-docosan-2-yl]-6-[(E)-octadec-9-enoyl]oxane-2,5-dione Openeye Name: 6-[1-hydroxy-1-(hydroxymethyl)-2-oxo-henicosyl]-6-[(E)-octadec-9-enoyl]tetrahydropyran-2,5-dione CAS Name: 6-(1,2-dihydroxy-3-oxodocosan-2-yl)-6-[(E)-1-oxooctadec-9-enyl]oxane-2,5-dione IUPAC Name: 6-(1,2-dihydroxy-3-oxodocosan-2-yl)-6-[(E)-octadec-9-enoyl]oxane-2,5-dione Traditional Name: 6-(1-hydroxy-2-keto-1-methylol-heneicosyl)-6-[(E)-octadec-9-enoyl]tetrahydropyran-2,5-quinone Formula: C45H80O7 MolecularWeight: 733.1125

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCCC(=O)C(CO)(C1(C(=O)CCC(=O)O1)C(=O)CCCCCCCC=CCCCCCCCC)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCCCC(=O)C(CO)(C1(C(=O)CCC(=O)O1)C(=O)CCCCCCC/C=C/CCCCCCCC)O

InChI

InChI=1S/C45H80O7/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(47)44(51,39-46)45(42(49)37-38-43(50)52-45)41(48)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h18,21,46,51H,3-17,19-20,22-39H2,1-2H3/b21-18+