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Aspergillumarin A

PubChem CID: 38346998

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Compound Synonyms Aspergillumarin A, CHEMBL2332662, (3R)-8-hydroxy-3-(4-oxopentyl)-3,4-dihydroisochromen-1-one
Topological Polar Surface Area 63.6
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 18.0
Isotope Atom Count 0.0
Molecular Complexity 326.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Iupac Name (3R)-8-hydroxy-3-(4-oxopentyl)-3,4-dihydroisochromen-1-one
Prediction Hob 1.0
Xlogp 2.4
Molecular Formula C14H16O4
Prediction Swissadme 1.0
Inchi Key KEYNBOUNPFJEST-LLVKDONJSA-N
Fcsp3 0.4285714285714285
Logs -2.464
Rotatable Bond Count 4.0
Logd 1.704
Compound Name Aspergillumarin A
Prediction Hob Swissadme 1.0
Exact Mass 248.105
Formal Charge 0.0
Monoisotopic Mass 248.105
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 248.27
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Esol -2.899190266666666
Inchi InChI=1S/C14H16O4/c1-9(15)4-2-6-11-8-10-5-3-7-12(16)13(10)14(17)18-11/h3,5,7,11,16H,2,4,6,8H2,1H3/t11-/m1/s1
Smiles CC(=O)CCC[C@@H]1CC2=C(C(=CC=C2)O)C(=O)O1
Nring 2.0
Defined Bond Stereocenter Count 0.0