1-(4-OXO-4H-1-BENZOPYRAN-3-YL)-1,1-BIS(4-HYDROXY-6-METHYL-2-OXO-2H-PYRAN-3-YL)METHANE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key NGVZUVQIQBONCF-UHFFFAOYSA-N
Smiles CC1=CC(=C(C(C2=COc3ccccc3C2=O)C4=C(O)C=C(C)OC4=O)C(=O)O1)O
InChI
InChI=1S/C22H16O8/c1-10-7-14(23)18(21(26)29-10)17(19-15(24)8-11(2)30-22(19)27)13-9-28-16-6-4-3-5-12(16)20(13)25/h3-9,17,23-24H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H16O8
Molecular Weight 408.36
AlogP 1.47
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 119.36
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 30.0

Cross References

Resources Reference
ChEMBL CHEMBL2282917
PubChem 76323630
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