(+/-)-TRANS-7-BROMO-8-HYDROXY-CIS-4,4-DIMETHYL-3-OXABICYCLO[4.3.0]NONAN-2-ONE

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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 MPBDUEXPPMIGCC-LXGUWJNJSA-N
Smiles CC1(C)OC(=O)[C@H]2C[C@@H](O)[C@H](Br)C[C@@H]12
InChI
InChI=1S/C10H15BrO3/c1-10(2)6-4-7(11)8(12)3-5(6)9(13)14-10/h5-8,12H,3-4H2,1-2H3/t5-,6+,7+,8+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H15BrO3
Molecular Weight 263.13
AlogP 1.33
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Polar Surface Area 46.53
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 14.0

Cross References

Resources Reference
ChEMBL CHEMBL2228351
PubChem 53342413
CONTENTS