[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 ester

C₃₁H₂₅F₃O₆CAS 54142-64-2550.53 g/mol

Open in Covalent MOL file

Alkene Alkyl halide Ester Ether Ketone Lactone

Properties

Molecular formula: C₃₁H₂₅F₃O₆
Molar mass: 550.53 g/mol
Exact mass: 550.1603 Da
logP: 6.05Crippen estimate
Polar surface area: 78.9 Å²
H-bond donors / acceptors: 0 / 6
Rotatable bonds: 8
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

54142-64-2

SMILES

C1[C@H]2[C@H](CC(=O)O2)[C@H]([C@@H]1OC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)/C=C/C(=O)COC5=CC=CC(=C5)C(F)(F)F

InChIKey

FLEHAOYBYPJWKG-SHQPEEILSA-N

InChI

InChI=1S/C31H25F3O6/c32-31(33,34)22-7-4-8-24(15-22)38-18-23(35)13-14-25-26-16-29(36)39-28(26)17-27(25)40-30(37)21-11-9-20(10-12-21)19-5-2-1-3-6-19/h1-15,25-28H,16-18H2/b14-13+/t25-,26-,27-,28+/m1/s1

Weigh it out

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

Work with [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 ester

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)-4-((E)-3,3-Difluoro-4-phenoxybut-1-en-1-yl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl benzoate209861-00-755 % similar (3aR,4R,5R,6aS)-5-(Benzoyloxy)-4-[(1E)-4,4-difluoro-3-oxo-1-octen-1-yl]hexahydro-2H-cyclopenta[b]furan-2-one50889-48-049 % similar (3aR,4R,5R,6aS)-5-(Benzoyloxy)hexahydro-2-oxo-2H-cyclopenta[b]furan-4-carboxaldehyde39746-01-549 % similar (-)-Corey lactone31752-99-548 % similar 2H-Cyclopenta[B]furan-2-one, 5-(benzoyloxy)hexahydro-4-(3-hydroxy-3-methyl-1-octenyl)-, [3ar-[3aa,4A(1E,3S*),5B,6aa]]-54142-12-043 % similar (3aR,4R,5R,6aS)-5-(Benzoyloxy)hexahydro-4-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2H-cyclopenta[b]furan-2-one40834-88-643 % similar (3aR,4S,5R,6aS)-5-(Benzoyloxy)hexahydro-4-(hydroxymethyl)-2H-cyclopenta[b]furan-2-one39746-00-440 % similar (3aR,4R,5R,6aS)-4-((R,E)-4-(3-Chlorophenoxy)-3-hydroxybut-1-en-1-yl)-5-hydroxyhexahydro-2H-cyclopenta[b]furan-2-one53906-54-038 % similar

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

Elsewhere

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