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(1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

PubChem CID: 163191414

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Topological Polar Surface Area 155.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 26.0
Isotope Atom Count 0.0
Molecular Complexity 602.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
Prediction Hob 0.0
Xlogp -2.6
Molecular Formula C16H22O10
Prediction Swissadme 0.0
Inchi Key VLHNUUYSBSLFOK-HCYRXJPGSA-N
Fcsp3 0.6875
Logs -1.232
Rotatable Bond Count 5.0
Logd -0.336
Compound Name (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 374.121
Formal Charge 0.0
Monoisotopic Mass 374.121
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 374.34
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Esol -0.20552040000000044
Inchi InChI=1S/C16H22O10/c1-23-15-11(19)10(18)12(20)16(26-15)25-14-9-6(4-17)2-3-7(9)8(5-24-14)13(21)22/h2,5,7,9-12,14-20H,3-4H2,1H3,(H,21,22)/t7-,9-,10+,11+,12-,14+,15+,16-/m1/s1
Smiles CO[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]3[C@H](CC=C3CO)C(=CO2)C(=O)O)O)O)O
Nring 3.0
Defined Bond Stereocenter Count 0.0

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