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Prostaglandin Impurity 38

CAT: 1299-RM-P151498-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P151498-01Size:10 mg
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CAS Number
209861-00-7
Synonyms
(3aR,4R,5R,6aS) -4- ((E) -3,3-difluoro-4-phenoxybut-1-en-1-yl) -2-oxohexahydro-2H-cyclopenta[b]furan-5-yl benzoate
Molecular Formula
C24H22F2O5
Molecular Weight
428.43
Target Alternative Name
Prostaglandin
Product Name Synonym
(3aR,4R,5R,6aS) -4- ((E) -3,3-difluoro-4-phenoxybut-1-en-1-yl) -2-oxohexahydro-2H-cyclopenta[b]furan-5-yl benzoate

Chemical Information

(3aR,4R,5R,6aS)-4-((E)-3,3-Difluoro-4-phenoxybut-1-en-1-yl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl benzoate
CAS Number209861-00-7
PubChem CID15479272
IUPAC Name[(3aR,4R,5R,6aS)-4-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
Molecular FormulaC24H22F2O5
Molecular Weight428.4
XLogP4.8
Topological Polar Surface Area61.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count31
Formal Charge0
Complexity667
SMILES
C1[C@H]2[C@H](CC(=O)O2)[C@H]([C@@H]1OC(=O)C3=CC=CC=C3)/C=C/C(COC4=CC=CC=C4)(F)F
InChI
InChI=1S/C24H22F2O5/c25-24(26,15-29-17-9-5-2-6-10-17)12-11-18-19-13-22(27)30-21(19)14-20(18)31-23(28)16-7-3-1-4-8-16/h1-12,18-21H,13-15H2/b12-11+/t18-,19-,20-,21+/m1/s1
InChIKey
ZGAZCXXMVLTEHN-PFPAMLNPSA-N
Chemical Structure
2D Structure
2D structure of (3aR,4R,5R,6aS)-4-((E)-3,3-Difluoro-4-phenoxybut-1-en-1-yl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl benzoate
CAS: 209861-00-7
CID: 15479272
Formula: C24H22F2O5
MW: 428.4
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight428.4
XLogP34.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass428.14353012
Monoisotopic Mass428.14353012
Topological Polar Surface Area61.8 Ų
Heavy Atom Count31
Formal Charge0
Complexity667
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes