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8-Epiloganic Acid

PubChem CID: 158144

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Compound Synonyms 8-Epiloganic acid, 82509-41-9, 8-epi-Loganic acid, (1S,4aS,6S,7S,7aS)-6-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid, DTXSID40231816, Cyclopenta[c]pyran-4-carboxylic acid,1-(b-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-, (1S,4aS,6S,7S,7aS)-, Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-, (1S,4aS,6S,7S,7aS)-, Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-, (1S-(1alpha,4aalpha,6alpha,7beta,7aalpha))-, (1S,4aS,6S,7S,7aS)-6-hydroxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1,4a,5,6,7,7a-hexahydrocyclopenta(c)pyran-4-carboxylic acid, CHEMBL1079678, DTXCID70154307, HY-N8314, AKOS040760790, AC-34782, DA-70379, MS-26100, PD166602, CS-0143003, NS00094707, G12537, (1S,4aS,6S,7S,7aS)-6-hydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid
Topological Polar Surface Area 166.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 26.0
Isotope Atom Count 0.0
Molecular Complexity 565.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name (1S,4aS,6S,7S,7aS)-6-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
Prediction Hob 0.0
Xlogp -1.7
Molecular Formula C16H24O10
Prediction Swissadme 0.0
Inchi Key JNNGEAWILNVFFD-OZFVSFPVSA-N
Fcsp3 0.8125
Logs -0.893
Rotatable Bond Count 4.0
Logd -0.4
Compound Name 8-Epiloganic Acid
Prediction Hob Swissadme 0.0
Exact Mass 376.137
Formal Charge 0.0
Monoisotopic Mass 376.137
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 376.36
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -0.8321196000000006
Inchi InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,6-,8+,9-,10-,11-,12+,13-,15+,16+/m1/s1
Smiles C[C@@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Nring 3.0
Defined Bond Stereocenter Count 0.0