(6R,7R)-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-1-[(5S)-5-methyl-3-methylidene-6-phenyl-hexyl]-4,7-bis(oxidanyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

Systemtic Name: (6R,7R)-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-1-[(5S)-5-methyl-3-methylidene-6-phenyl-hexyl]-4,7-bis(oxidanyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid Openeye Name: (6R,7R)-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-1-[(5S)-5-methyl-3-methylene-6-phenyl-hexyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid CAS Name: (6R,7R)-6-[(E,4S,6S)-4,6-dimethyl-1-oxooct-2-enoxy]-4,7-dihydroxy-1-[(5S)-5-methyl-3-methylene-6-phenylhexyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid IUPAC Name: (6R,7R)-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-1-[(5S)-5-methyl-3-methylidene-6-phenylhexyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid Traditional Name: (6R,7R)-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-1-[3-[(2S)-2-methyl-3-phenyl-propyl]but-3-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid Formula: C33H44O12 MolecularWeight: 632.69526

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)CC(C)C=CC(=O)OC1C(C2(OC(C(C1(O2)C(=O)O)(C(=O)O)O)C(=O)O)CCC(=C)CC(C)CC3=CC=CC=C3)O

Isomeric SMILES

CC[C@H](C)C[C@H](C)/C=C/C(=O)O[C@@H]1[C@H](C2(OC(C(C1(O2)C(=O)O)(C(=O)O)O)C(=O)O)CCC(=C)C[C@H](C)CC3=CC=CC=C3)O

InChI

InChI=1S/C33H44O12/c1-6-19(2)16-20(3)12-13-24(34)43-26-25(35)31(15-14-21(4)17-22(5)18-23-10-8-7-9-11-23)44-27(28(36)37)32(42,29(38)39)33(26,45-31)30(40)41/h7-13,19-20,22,25-27,35,42H,4,6,14-18H2,1-3,5H3,(H,36,37)(H,38,39)(H,40,41)/b13-12+/t19-,20+,22-,25+,26+,27?,31?,32?,33?/m0/s1