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(1S,4aS,7aS)-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid

PubChem CID: 102508537

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Topological Polar Surface Area 146.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 25.0
Isotope Atom Count 0.0
Molecular Complexity 574.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name (1S,4aS,7aS)-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
Prediction Hob 0.0
Xlogp -1.2
Molecular Formula C16H22O9
Prediction Swissadme 0.0
Inchi Key PQLXZSZTCRYPHH-OGJQONSISA-N
Fcsp3 0.6875
Logs -1.161
Rotatable Bond Count 4.0
Logd -0.371
Compound Name (1S,4aS,7aS)-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 358.126
Formal Charge 0.0
Monoisotopic Mass 358.126
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 358.34
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Esol -1.0543266000000002
Inchi InChI=1S/C16H22O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h5,7,9-13,15-20H,1-4H2,(H,21,22)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1
Smiles C=C1CC[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
Nring 3.0
Defined Bond Stereocenter Count 0.0

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