2,4-ditert-butyl-7-henicosyl-3-oxidanyl-bicyclo[3.1.1]hepta-1(6),2,4-triene-6-carboxylate

Systemtic Name: 2,4-ditert-butyl-7-henicosyl-3-oxidanyl-bicyclo[3.1.1]hepta-1(6),2,4-triene-6-carboxylate Openeye Name: 2,4-ditert-butyl-7-henicosyl-3-hydroxy-bicyclo[3.1.1]hepta-1(6),2,4-triene-6-carboxylate CAS Name: 2,4-ditert-butyl-7-heneicosyl-3-hydroxy-6-bicyclo[3.1.1]hepta-1(6),2,4-trienecarboxylate IUPAC Name: 2,4-ditert-butyl-7-henicosyl-3-hydroxybicyclo[3.1.1]hepta-1(6),2,4-triene-6-carboxylate Traditional Name: 2,4-ditert-butyl-7-heneicosyl-3-hydroxy-bicyclo[3.1.1]hepta-1(6),2,4-triene-6-carboxylate Formula: C37H63O3- MolecularWeight: 555.89432

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCCCCC1C2=C(C1=C(C(=C2C(C)(C)C)O)C(C)(C)C)C(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCCCCCC1C2=C(C1=C(C(=C2C(C)(C)C)O)C(C)(C)C)C(=O)[O-]

InChI

InChI=1S/C37H64O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31(35(39)40)30(28)33(37(5,6)7)34(38)32(29)36(2,3)4/h28,38H,8-27H2,1-7H3,(H,39,40)/p-1