((1R,7AR)-1-(FURAN-3-YL)-7A-METHYL-3-OXO-1,3,5,6,7,7A-HEXAHYDROISOBENZOFURAN-4-YL)METHYL UNDECANOATE

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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 JQHIJVAOMQGZJA-UKILVPOCSA-N
Smiles CCCCCCCCCCC(=O)OCC1=C2C(=O)O[C@@H](c3cocc3)[C@]2(C)CCC1
InChI
InChI=1S/C25H36O5/c1-3-4-5-6-7-8-9-10-13-21(26)29-18-19-12-11-15-25(2)22(19)24(27)30-23(25)20-14-16-28-17-20/h14,16-17,23H,3-13,15,18H2,1-2H3/t23-,25+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H36O5
Molecular Weight 416.55
AlogP 6.6
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 13.0
Polar Surface Area 65.74
Heavy Atoms 30.0

Cross References

Resources Reference
ChEMBL CHEMBL2229491
PubChem 60166929
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