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3,5,8-Trihydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one

PubChem CID: 46872919

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Compound Synonyms CHEMBL3314606
Topological Polar Surface Area 96.2
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 24.0
Isotope Atom Count 0.0
Molecular Complexity 520.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 3,5,8-trihydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one
Prediction Hob 1.0
Xlogp 2.8
Molecular Formula C18H16O6
Prediction Swissadme 0.0
Inchi Key RRMPIEAXERVWKC-UHFFFAOYSA-N
Fcsp3 0.2777777777777778
Logs -3.575
Rotatable Bond Count 0.0
Logd 2.266
Compound Name 3,5,8-Trihydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one
Prediction Hob Swissadme 0.0
Exact Mass 328.095
Formal Charge 0.0
Monoisotopic Mass 328.095
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 328.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Esol -4.417750666666667
Inchi InChI=1S/C18H16O6/c1-18(2)14(20)6-10-12(24-18)7-13-15(17(10)22)16(21)9-5-8(19)3-4-11(9)23-13/h3-5,7,14,19-20,22H,6H2,1-2H3
Smiles CC1(C(CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C=CC(=C4)O)O)C
Nring 4.0
Defined Bond Stereocenter Count 0.0