chempirical

(3aR,4R,5R,6aS)-4-((E)-3,3-Difluoro-4-phenoxybut-1-en-1-yl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl benzoate

C24H22F2O5CAS 209861-00-7428.43 g/mol

Open in Covalent MOL file
OOOOOFF
AlkeneAlkyl halideEsterEtherLactone

Properties

Molecular formula
C24H22F2O5
Molar mass
428.43 g/mol
Exact mass
428.1435 Da
logP
4.43Crippen estimate
Polar surface area
61.8 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
7
Stereocentres
S, R, R, Rin SMILES atom order
Double bonds
EE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
209861-00-7
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
InChIKey
ZGAZCXXMVLTEHN-PFPAMLNPSA-N
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names
  • Tf-bf

Work with (3aR,4R,5R,6aS)-4-((E)-3,3-Difluoro-4-phenoxybut-1-en-1-yl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl benzoate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

(3aR,4R,5R,6aS)-5-(Benzoyloxy)hexahydro-2-oxo-2H-cyclopenta[b]furan-4-carboxaldehyde39746-01-563 % similar 2H-Cyclopenta[B]furan-2-one, 5-(benzoyloxy)hexahydro-4-(3-hydroxy-3-methyl-1-octenyl)-, [3ar-[3aa,4A(1E,3S*),5B,6aa]]-54142-12-057 % similar (3aR,4R,5R,6aS)-5-(Benzoyloxy)-4-[(1E)-4,4-difluoro-3-oxo-1-octen-1-yl]hexahydro-2H-cyclopenta[b]furan-2-one50889-48-056 % similar [1,1'-Biphenyl]-4-carboxylic acid (3ar,4R,5R,6as)-hexahydro-2-oxo-4-[(1E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]-1-buten-1-yl]-2H-cyclopenta[B]furan-5-yl ester54142-64-255 % similar (3aR,4R,5R,6aS)-5-(Benzoyloxy)hexahydro-4-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2H-cyclopenta[b]furan-2-one40834-88-652 % similar (3aR,4S,5R,6aS)-5-(Benzoyloxy)hexahydro-4-(hydroxymethyl)-2H-cyclopenta[b]furan-2-one39746-00-451 % similar Tafluprost209860-87-746 % similar (-)-Corey lactone31752-99-545 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook