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Fluprostenol lactone diol

CAT: 0013-GTR19253463-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19253463-01Size:50 mg
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Description
Fluprostenollactone diol is an intermediate used in the synthesis of Fluprostenol.
CAS Number
53872-60-9
Smiles
C (=C/[C@H] (COC1=CC (C (F) (F) F) =CC=C1) O) \[C@@H]2[C@@]3 ([C@] (C[C@H]2O) (OC (=O) C3) [H]) [H]
Molecular Formula
C18H19F3O5
Molecular Weight
372.336
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(+)-(3aR,4R,5r,6aS)-Hexahydro-5-hydroxy-4-((1E,3R)-3-hydroxy-4-(3-trifluoromethyl)phenoxy-1-butenyl)-2H-cyclopenta(b)furan-2-one
CAS Number53872-60-9
PubChem CID12042328
IUPAC Name(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
Molecular FormulaC18H19F3O5
Molecular Weight372.3
XLogP2.1
Topological Polar Surface Area76
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count26
Formal Charge0
Complexity535
SMILES
C1[C@H]([C@@H]([C@@H]2[C@H]1OC(=O)C2)/C=C/[C@H](COC3=CC=CC(=C3)C(F)(F)F)O)O
InChI
InChI=1S/C18H19F3O5/c19-18(20,21)10-2-1-3-12(6-10)25-9-11(22)4-5-13-14-7-17(24)26-16(14)8-15(13)23/h1-6,11,13-16,22-23H,7-9H2/b5-4+/t11-,13-,14-,15-,16+/m1/s1
InChIKey
XYSPYIAAWRUEML-AVMWIMHJSA-N
Chemical Structure
2D Structure
2D structure of (+)-(3aR,4R,5r,6aS)-Hexahydro-5-hydroxy-4-((1E,3R)-3-hydroxy-4-(3-trifluoromethyl)phenoxy-1-butenyl)-2H-cyclopenta(b)furan-2-one
CAS: 53872-60-9
CID: 12042328
Formula: C18H19F3O5
MW: 372.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight372.3
XLogP32.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass372.11845819
Monoisotopic Mass372.11845819
Topological Polar Surface Area76 Ų
Heavy Atom Count26
Formal Charge0
Complexity535
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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