O-[3,3-bis[(3,5-ditert-butyl-4-oxidanyl-phenyl)methyl]-4-henicosanethioyloxy-pentan-2-yl] henicosanethioate

Systemtic Name: O-[3,3-bis[(3,5-ditert-butyl-4-oxidanyl-phenyl)methyl]-4-henicosanethioyloxy-pentan-2-yl] henicosanethioate Openeye Name: O-[2,2-bis[(3,5-ditert-butyl-4-hydroxy-phenyl)methyl]-3-henicosanethioyloxy-1-methyl-butyl] henicosanethioate CAS Name: heneicosanethioic acid O-[3,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-(1-sulfanylideneheneicosoxy)pentan-2-yl] ester IUPAC Name: O-[3,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-henicosanethioyloxypentan-2-yl] henicosanethioate Traditional Name: heneicosanethioic acid O-[2,2-bis(3,5-ditert-butyl-4-hydroxy-benzyl)-3-heneicosanethioyloxy-1-methyl-butyl] ester Formula: C77H136O4S2 MolecularWeight: 1190.03134

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCCCC(=S)OC(C)C(CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)(CC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)C(C)OC(=S)CCCCCCCCCCCCCCCCCCCC

Isomeric SMILES

CCCCCCCCCCCCCCCCCCCCC(=S)OC(C)C(CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)(CC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)C(C)OC(=S)CCCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C77H136O4S2/c1-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-69(82)80-61(3)77(59-63-55-65(73(5,6)7)71(78)66(56-63)74(8,9)10,60-64-57-67(75(11,12)13)72(79)68(58-64)76(14,15)16)62(4)81-70(83)54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-2/h55-58,61-62,78-79H,17-54,59-60H2,1-16H3