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

Systemtic Name: (6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenyl-hexyl]-6-(3,3-dimethylbutanoyloxy)-4,7-bis(oxidanyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid Openeye Name: (6R,7R)-1-[(4S,5R)-4-acetoxy-5-methyl-3-methylene-6-phenyl-hexyl]-6-(3,3-dimethylbutanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid CAS Name: (6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylene-6-phenylhexyl]-6-(3,3-dimethyl-1-oxobutoxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid IUPAC Name: (6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-(3,3-dimethylbutanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid Traditional Name: (6R,7R)-1-[3-[(1S,2R)-1-acetoxy-2-methyl-3-phenyl-propyl]but-3-enyl]-6-(3,3-dimethylbutanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid Formula: C31H40O14 MolecularWeight: 636.6409

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Descriptors Computed from Structure

Canonical SMILES:

CC(CC1=CC=CC=C1)C(C(=C)CCC23C(C(C(O2)(C(C(O3)C(=O)O)(C(=O)O)O)C(=O)O)OC(=O)CC(C)(C)C)O)OC(=O)C

Isomeric SMILES

C[C@H](CC1=CC=CC=C1)[C@@H](C(=C)CCC23[C@@H]([C@H](C(O2)(C(C(O3)C(=O)O)(C(=O)O)O)C(=O)O)OC(=O)CC(C)(C)C)O)OC(=O)C

InChI

InChI=1S/C31H40O14/c1-16(21(42-18(3)32)17(2)14-19-10-8-7-9-11-19)12-13-29-22(34)23(43-20(33)15-28(4,5)6)31(45-29,27(39)40)30(41,26(37)38)24(44-29)25(35)36/h7-11,17,21-24,34,41H,1,12-15H2,2-6H3,(H,35,36)(H,37,38)(H,39,40)/t17-,21-,22-,23-,24?,29?,30?,31?/m1/s1