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

Systemtic Name: (6R,7R)-6-butanoyloxy-1-[(4S,5R)-5-methyl-3-methylidene-6-phenyl-4-propanoyloxy-hexyl]-4,7-bis(oxidanyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid Openeye Name: (6R,7R)-6-butanoyloxy-4,7-dihydroxy-1-[(4S,5R)-5-methyl-3-methylene-6-phenyl-4-propanoyloxy-hexyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid CAS Name: (6R,7R)-4,7-dihydroxy-1-[(4S,5R)-5-methyl-3-methylene-4-(1-oxopropoxy)-6-phenylhexyl]-6-(1-oxobutoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid IUPAC Name: (6R,7R)-6-butanoyloxy-4,7-dihydroxy-1-[(4S,5R)-5-methyl-3-methylidene-6-phenyl-4-propanoyloxyhexyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid Traditional Name: (6R,7R)-6-butyryloxy-4,7-dihydroxy-1-[3-[(1S,2R)-2-methyl-3-phenyl-1-propionyloxy-propyl]but-3-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid Formula: C30H38O14 MolecularWeight: 622.61432

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CCCC(=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@H]([C@H](C)CC3=CC=CC=C3)OC(=O)CC)O

InChI

InChI=1S/C30H38O14/c1-5-10-20(32)42-23-22(33)28(43-24(25(34)35)29(40,26(36)37)30(23,44-28)27(38)39)14-13-16(3)21(41-19(31)6-2)17(4)15-18-11-8-7-9-12-18/h7-9,11-12,17,21-24,33,40H,3,5-6,10,13-15H2,1-2,4H3,(H,34,35)(H,36,37)(H,38,39)/t17-,21-,22-,23-,24?,28?,29?,30?/m1/s1