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(2r,3ar,6r,7r,7ar)-2-[(2s)-2-Amino-2-Carboxyethyl]-6,7-Dihydroxyhexahydro-2h-Furo[3,2-B]pyran-2-Carboxylic Acid

PubChem CID: 11460505

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Compound Synonyms neodysiherbaine A, (2r,3ar,6r,7r,7ar)-2-[(2s)-2-Amino-2-Carboxyethyl]-6,7-Dihydroxyhexahydro-2h-Furo[3,2-B]pyran-2-Carboxylic Acid, (-)-neodysiherbaine A, CHEMBL221868, SCHEMBL12409081, CHEBI:197441, (2R,3aR,6R,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid, (2R,3aR,6R,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6,7-dihydroxyhexahydro-2H-furo[3,2-b]pyran-2-carboxylic acid (non-preferred name)
Topological Polar Surface Area 160.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 20.0
Isotope Atom Count 0.0
Molecular Complexity 415.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name (2R,3aR,6R,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid
Prediction Hob 0.0
Xlogp -5.1
Molecular Formula C11H17NO8
Prediction Swissadme 0.0
Inchi Key NRTJEXLNSCGBJU-FQYLSUDWSA-N
Fcsp3 0.8181818181818182
Logs -0.989
Rotatable Bond Count 4.0
Logd -1.02
Compound Name (2r,3ar,6r,7r,7ar)-2-[(2s)-2-Amino-2-Carboxyethyl]-6,7-Dihydroxyhexahydro-2h-Furo[3,2-B]pyran-2-Carboxylic Acid
Prediction Hob Swissadme 0.0
Exact Mass 291.095
Formal Charge 0.0
Monoisotopic Mass 291.095
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 291.25
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Esol 1.7997127999999998
Inchi InChI=1S/C11H17NO8/c12-4(9(15)16)1-11(10(17)18)2-6-8(20-11)7(14)5(13)3-19-6/h4-8,13-14H,1-3,12H2,(H,15,16)(H,17,18)/t4-,5+,6+,7+,8-,11+/m0/s1
Smiles C1[C@@H]2[C@@H]([C@@H]([C@@H](CO2)O)O)O[C@@]1(C[C@@H](C(=O)O)N)C(=O)O
Nring 2.0
Defined Bond Stereocenter Count 0.0