(3aR,4R,5R,6aS)-4-((E)-4,4-Difluoro-3-oxooct-1-enyl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl benzoate - CAS 50889-48-0

Catalog:	BB067740
Product Name:	(3aR,4R,5R,6aS)-4-((E)-4,4-Difluoro-3-oxooct-1-enyl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl benzoate
CAS:	50889-48-0
Synonyms:	(3aR,4R,5R,6aS)-5-(Benzoyloxy)-4-[(1E)-4,4-difluoro-3-oxo-1-octen-1-yl]hexahydro-2H-cyclopenta[b]furan-2-one

Technical Data

IUPAC Name:	[(3aR,4R,5R,6aS)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
Description:	(3aR,4R,5R,6aS)-4-((E)-4,4-Difluoro-3-oxooct-1-enyl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl benzoate is used as an intermediate in the praparation of prostaglandin analog.
Molecular Weight:	406.42
Molecular Formula:	C22H24F2O5
Canonical SMILES:	CCCCC(C(=O)C=CC1C(CC2C1CC(=O)O2)OC(=O)C3=CC=CC=C3)(F)F
InChI:	InChI=1S/C22H24F2O5/c1-2-3-11-22(23,24)19(25)10-9-15-16-12-20(26)28-18(16)13-17(15)29-21(27)14-7-5-4-6-8-14/h4-10,15-18H,2-3,11-13H2,1H3/b10-9+/t15-,16-,17-,18+/m1/s1
InChI Key:	BEVKTMCEJWZGBD-SMPHTAIGSA-N
References:	Ueno, R., et al. From PCT Int. Appl. (1994), WO 9407884 A1 19940414; Nelson, N. A., et al. From Ger. Offen. (1977), DE 2659215 A1 19770721.

Complexity:	654
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	4
Defined Bond Stereocenter Count:	1
Exact Mass:	406.15918019
Formal Charge:	0
Heavy Atom Count:	29
Hydrogen Bond Acceptor Count:	7
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	406.15918019
Rotatable Bond Count:	9
Topological Polar Surface Area:	69.7Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.6