(6R,7R)-6-[(4R,6S)-4,6-dimethyloctanoyl]oxy-4,7-bis(oxidanyl)-1-(6-phenylhexyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

Systemtic Name: (6R,7R)-6-[(4R,6S)-4,6-dimethyloctanoyl]oxy-4,7-bis(oxidanyl)-1-(6-phenylhexyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid Openeye Name: (6R,7R)-6-[(4R,6S)-4,6-dimethyloctanoyl]oxy-4,7-dihydroxy-1-(6-phenylhexyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid CAS Name: (6R,7R)-6-[(4R,6S)-4,6-dimethyl-1-oxooctoxy]-4,7-dihydroxy-1-(6-phenylhexyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid IUPAC Name: (6R,7R)-6-[(4R,6S)-4,6-dimethyloctanoyl]oxy-4,7-dihydroxy-1-(6-phenylhexyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid Traditional Name: (6R,7R)-6-[(4R,6S)-4,6-dimethyloctanoyl]oxy-4,7-dihydroxy-1-(6-phenylhexyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid Formula: C31H44O12 MolecularWeight: 608.67386

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)CC(C)CCC(=O)OC1C(C2(OC(C(C1(O2)C(=O)O)(C(=O)O)O)C(=O)O)CCCCCCC3=CC=CC=C3)O

Isomeric SMILES

CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@H](C2(OC(C(C1(O2)C(=O)O)(C(=O)O)O)C(=O)O)CCCCCCC3=CC=CC=C3)O

InChI

InChI=1S/C31H44O12/c1-4-19(2)18-20(3)15-16-22(32)41-24-23(33)29(17-11-6-5-8-12-21-13-9-7-10-14-21)42-25(26(34)35)30(40,27(36)37)31(24,43-29)28(38)39/h7,9-10,13-14,19-20,23-25,33,40H,4-6,8,11-12,15-18H2,1-3H3,(H,34,35)(H,36,37)(H,38,39)/t19-,20+,23+,24+,25?,29?,30?,31?/m0/s1