3-[[(2R,3R,4S,5R,6S)-4-acetyloxy-6-[[(3S,4R,4aS)-4-ethenyl-8-oxidanylidene-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3,5-bis(oxidanyl)oxan-2-yl]methoxy]benzoic acid

Systemtic Name: 3-[[(2R,3R,4S,5R,6S)-4-acetyloxy-6-[[(3S,4R,4aS)-4-ethenyl-8-oxidanylidene-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3,5-bis(oxidanyl)oxan-2-yl]methoxy]benzoic acid Openeye Name: 3-[[(2R,3R,4S,5R,6S)-4-acetoxy-6-[[(3S,4R,4aS)-8-oxo-4-vinyl-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3,5-dihydroxy-tetrahydropyran-2-yl]methoxy]benzoic acid CAS Name: 3-[[(2R,3R,4S,5R,6S)-4-acetyloxy-6-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3,5-dihydroxy-2-oxanyl]methoxy]benzoic acid IUPAC Name: 3-[[(2R,3R,4S,5R,6S)-4-acetyloxy-6-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3,5-dihydroxyoxan-2-yl]methoxy]benzoic acid Traditional Name: 3-[[(2R,3R,4S,5R,6S)-4-acetoxy-6-[[(3S,4R,4aS)-8-keto-4-vinyl-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3,5-dihydroxy-tetrahydropyran-2-yl]methoxy]benzoic acid Formula: C25H28O12 MolecularWeight: 520.48262

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1C(C(OC(C1O)OC2C(C3CCOC(=O)C3=CO2)C=C)COC4=CC=CC(=C4)C(=O)O)O

Isomeric SMILES

CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1O)O[C@H]2[C@@H]([C@@H]3CCOC(=O)C3=CO2)C=C)COC4=CC=CC(=C4)C(=O)O)O

InChI

InChI=1S/C25H28O12/c1-3-15-16-7-8-32-23(31)17(16)10-34-24(15)37-25-20(28)21(35-12(2)26)19(27)18(36-25)11-33-14-6-4-5-13(9-14)22(29)30/h3-6,9-10,15-16,18-21,24-25,27-28H,1,7-8,11H2,2H3,(H,29,30)/t15-,16+,18-,19-,20-,21+,24+,25+/m1/s1