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Butyrylmallotochromene

PubChem CID: 189457

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Compound Synonyms Butyrylmallotochromene, 116979-51-2, CHEBI:3248, 1-Butanone, 1-(6-((3-acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl)-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-, ACMC-20d11f, 1-[6-[(3-acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]butan-1-one, C08997, CHEMBL471480, DTXSID30151615, Q27106002, 1-[6-[(3-acetyl-2,4-dihydroxy-6-methoxy-5-methyl-phenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-chromen-8-yl]butan-1-one
Topological Polar Surface Area 134.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 34.0
Isotope Atom Count 0.0
Molecular Complexity 779.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 1-[6-[(3-acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]butan-1-one
Prediction Hob 0.0
Xlogp 5.0
Molecular Formula C26H30O8
Prediction Swissadme 0.0
Inchi Key KQDGTUWOPKXJII-UHFFFAOYSA-N
Fcsp3 0.3846153846153846
Logs -3.434
Rotatable Bond Count 7.0
Logd 2.965
Compound Name Butyrylmallotochromene
Prediction Hob Swissadme 0.0
Exact Mass 470.194
Formal Charge 0.0
Monoisotopic Mass 470.194
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 470.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -5.693788070588236
Inchi InChI=1S/C26H30O8/c1-7-8-17(28)19-22(31)15(21(30)14-9-10-26(4,5)34-25(14)19)11-16-23(32)18(13(3)27)20(29)12(2)24(16)33-6/h9-10,29-32H,7-8,11H2,1-6H3
Smiles CCCC(=O)C1=C2C(=C(C(=C1O)CC3=C(C(=C(C(=C3O)C(=O)C)O)C)OC)O)C=CC(O2)(C)C
Nring 3.0
Defined Bond Stereocenter Count 0.0