chempirical

(3Ar,4R,5R,6as)-5-(benzoyloxy)-4-[(1E)-4,4-difluoro-3-oxo-1-octen-1-yl]hexahydro-2H-cyclopenta[B]furan-2-one

C22H24F2O5CAS 50889-48-0406.43 g/mol

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AlkeneAlkyl halideEsterKetoneLactone

Properties

Molecular formula
C22H24F2O5
Molar mass
406.43 g/mol
Exact mass
406.1592 Da
logP
4.11Crippen estimate
Polar surface area
69.7 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
8
Stereocentres
R, R, S, Rin SMILES atom order
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
50889-48-0
SMILES
CCCCC(F)(F)C(=O)/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(=O)c1ccccc1
InChIKey
BEVKTMCEJWZGBD-SMPHTAIGSA-N
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

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Names and synonyms

3 names
  • 2H-Cyclopenta[b]furan-2-one, 5-(benzoyloxy)-4-[(1E)-4,4-difluoro-3-oxo-1-octen-1-yl]hexahydro-, (3aR,4R,5R,6aS)-
  • 2H-Cyclopenta[b]furan-2-one, 5-(benzoyloxy)-4-(4,4-difluoro-3-oxo-1-octenyl)hexahydro-, [3aR-[3aα,4α(E),5β,6aα]]-
  • (3aR,4R,5R,6aS)-4-((E)-4,4-Difluoro-3-oxooct-1-enyl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl benzoate

Work with (3Ar,4R,5R,6as)-5-(benzoyloxy)-4-[(1E)-4,4-difluoro-3-oxo-1-octen-1-yl]hexahydro-2H-cyclopenta[B]furan-2-one

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-4-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2H-cyclopenta[B]furan-2-one40834-88-662 % similar (3Ar,4R,5R,6as)-5-(benzoyloxy)hexahydro-2-oxo-2H-cyclopenta[B]furan-4-carboxaldehyde39746-01-557 % similar (3Ar,4S,5R,6as)-5-(benzoyloxy)hexahydro-4-(hydroxymethyl)-2H-cyclopenta[B]furan-2-one39746-00-447 % similar (-)-Corey lactone31752-99-542 % similar (2R)-2-Deoxy-2-fluoro-2-methyl-D-erythro-pentonic acid γ-lactone 3,5-dibenzoate874638-80-936 % similar 2-Deoxy-2,2-difluoro-D-erythro-pentonic acid γ-lactone 3,5-dibenzoate122111-01-735 % similar Butyl benzoate136-60-735 % similar Pentyl benzoate2049-96-934 % similar

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

Elsewhere

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