10,10-difluoro TXA2   Click here for help

GtoPdb Ligand ID: 6069

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 66.76
Molecular weight 386.23
XLogP 5.1
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCC(C=CC1CC2OC(C1CC=CCCCC(=O)O)C2(F)F)O
Isomeric SMILES CCCCC[C@@H](/C=C/[C@H]1C[C@@H]2O[C@H]([C@@H]1C/C=C\CCCC(=O)O)C2(F)F)O
InChI InChI=1S/C21H32F2O4/c1-2-3-6-9-16(24)13-12-15-14-18-21(22,23)20(27-18)17(15)10-7-4-5-8-11-19(25)26/h4,7,12-13,15-18,20,24H,2-3,5-6,8-11,14H2,1H3,(H,25,26)/b7-4-,13-12+/t15-,16-,17+,18-,20+/m0/s1
InChI Key CIYZUODQUHAGKZ-SCVXEUJASA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(Z)-7-[(1S,3R,4R,5R)-7,7-difluoro-3-[(E,3S)-3-hydroxyoct-1-enyl]-6-oxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid
Database Links Click here for help
CAS Registry No. 121573-36-2 (source: SciFinder)
GtoPdb PubChem SID 178102690
PubChem CID 73755171
Search Google for chemical match using the InChIKey CIYZUODQUHAGKZ-SCVXEUJASA-N
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UniChem Compound Search for chemical match using the InChIKey CIYZUODQUHAGKZ-SCVXEUJASA-N
UniChem Connectivity Search for chemical match using the InChIKey CIYZUODQUHAGKZ-SCVXEUJASA-N