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Swerilactone L, (rel)-

PubChem CID: 53483970

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Compound Synonyms Swerilactone L, (rel)-, CHEBI:69296, Swerilactone L, CHEMBL1817919, Q27137638
Topological Polar Surface Area 69.7
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 17.0
Isotope Atom Count 0.0
Molecular Complexity 421.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name (1S,3S)-3-methyl-1-(2-oxopropyl)-5,6-dihydro-1H-pyrano[3,4-c]pyran-4,8-dione
Prediction Hob 1.0
Xlogp -0.3
Molecular Formula C12H14O5
Prediction Swissadme 1.0
Inchi Key YUSMWIJHTGHEPG-CBAPKCEASA-N
Fcsp3 0.5833333333333334
Logs -1.004
Rotatable Bond Count 2.0
Logd 0.415
Compound Name Swerilactone L, (rel)-
Prediction Hob Swissadme 1.0
Exact Mass 238.084
Formal Charge 0.0
Monoisotopic Mass 238.084
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 238.24
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -1.0149817999999993
Inchi InChI=1S/C12H14O5/c1-6(13)5-9-10-8(3-4-16-12(10)15)11(14)7(2)17-9/h7,9H,3-5H2,1-2H3/t7-,9-/m0/s1
Smiles C[C@H]1C(=O)C2=C([C@@H](O1)CC(=O)C)C(=O)OCC2
Nring 2.0
Defined Bond Stereocenter Count 0.0