(1R,2S,3S,4R,5R,6R,7S,9S)-4-(ACETYLOXY)-7-(BENZOYLOXY)-2,3-DIHYDROXY-2,6,10,10-TETRAMETHYL-11-OXATRICYCLO[7.2.1.0^{1,6}]DODECAN-5-YL BENZOATE

/static/temp/default.svg Search structure
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 RDXSWFVBIRMSGY-ZHBBPFAKSA-N
Smiles CC(=O)O[C@@H]1[C@H](O)[C@](C)(O)[C@@]23C[C@@H](C[C@H](OC(=O)c4ccccc4)[C@]2(C)[C@H]1OC(=O)c5ccccc5)C(C)(C)O3
InChI
InChI=1S/C31H36O9/c1-18(32)37-23-24(33)30(5,36)31-17-21(28(2,3)40-31)16-22(38-26(34)19-12-8-6-9-13-19)29(31,4)25(23)39-27(35)20-14-10-7-11-15-20/h6-15,21-25,33,36H,16-17H2,1-5H3/t21?,22-,23+,24-,25-,29+,30-,31+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H36O9
Molecular Weight 552.61
AlogP 3.19
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 128.59
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 40.0

Cross References

Resources Reference
ChEMBL CHEMBL2287533
CONTENTS