(3AR,5S,6AR)-5-CYCLOHEXYLHEXAHYDROFURO[2,3-B]FURAN-2,3A-DIOL

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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 YXWGYNRARINAQD-DYXFLFRNSA-N
Smiles OC1C[C@]2(O)C[C@H](O[C@@H]2O1)C3CCCCC3
InChI
InChI=1S/C12H20O4/c13-10-7-12(14)6-9(15-11(12)16-10)8-4-2-1-3-5-8/h8-11,13-14H,1-7H2/t9-,10?,11+,12+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H20O4
Molecular Weight 228.28
AlogP 1.3
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 58.92
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 16.0

Cross References

Resources Reference
ChEMBL CHEMBL2269654
PubChem 10799359
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