7-methanoyl-7-(2-methyl-4-oxidanylidene-dodecan-3-yl)-2-oxidanylidene-bicyclo[4.1.0]hepta-3,5-diene-3-sulfonic acid

Systemtic Name: 7-methanoyl-7-(2-methyl-4-oxidanylidene-dodecan-3-yl)-2-oxidanylidene-bicyclo[4.1.0]hepta-3,5-diene-3-sulfonic acid Openeye Name: 7-formyl-7-(1-isopropyl-2-oxo-decyl)-2-oxo-bicyclo[4.1.0]hepta-3,5-diene-3-sulfonic acid CAS Name: 7-formyl-7-(2-methyl-4-oxododecan-3-yl)-2-oxo-3-bicyclo[4.1.0]hepta-3,5-dienesulfonic acid IUPAC Name: 7-formyl-7-(2-methyl-4-oxododecan-3-yl)-2-oxobicyclo[4.1.0]hepta-3,5-diene-3-sulfonic acid Traditional Name: 7-formyl-7-(1-isopropyl-2-keto-decyl)-2-keto-bicyclo[4.1.0]hepta-3,5-diene-3-sulfonic acid Formula: C21H30O6S MolecularWeight: 410.5243

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC(=O)C(C(C)C)C1(C2C1=CC=C(C2=O)S(=O)(=O)O)C=O

Isomeric SMILES

CCCCCCCCC(=O)C(C(C)C)C1(C2C1=CC=C(C2=O)S(=O)(=O)O)C=O

InChI

InChI=1S/C21H30O6S/c1-4-5-6-7-8-9-10-16(23)18(14(2)3)21(13-22)15-11-12-17(28(25,26)27)20(24)19(15)21/h11-14,18-19H,4-10H2,1-3H3,(H,25,26,27)