(3aR,4R,5R,6aS)-5-(Benzoyloxy)hexahydro-2-oxo-2H-cyclopenta[b]furan-4-carboxaldehyde

C15H14O5CAS 39746-01-5274.27 g/mol

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AldehydeEsterLactone

Properties

Molecular formula
C15H14O5
Molar mass
274.27 g/mol
Exact mass
274.0841 Da
Melting point
123.5–125.5 °C
logP
1.36Crippen estimate
Polar surface area
69.7 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
3
Stereocentres
R, R, S, Rin SMILES atom order

Hazards

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

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Identifiers

CAS number
39746-01-5
SMILES
O=C[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(=O)c1ccccc1
InChIKey
NDHMOBCVFGMXRK-FVCCEPFGSA-N
InChI
InChI=1S/C15H14O5/c16-8-11-10-6-14(17)19-12(10)7-13(11)20-15(18)9-4-2-1-3-5-9/h1-5,8,10-13H,6-7H2/t10-,11-,12+,13-/m1/s1

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Names and synonyms

7 names
  • 2H-Cyclopenta[b]furan-4-carboxaldehyde, 5-(benzoyloxy)hexahydro-2-oxo-, (3aR,4R,5R,6aS)-
  • 2H-Cyclopenta[b]furan-4-carboxaldehyde, 5-(benzoyloxy)hexahydro-2-oxo-, [3aR-(3aα,4α,5β,6aα)]-
  • 3β-Benzoyloxy-2β-carboxaldehyde-5α-hydroxy-1α-cyclopentaneacetic acid γ-lactone
  • (1S,5R,6R,7R)-6-Formyl-7-(benzyloxy)-2-oxabicyclo[3.3.0]octan-3-one
  • PGX 5
  • (1S,5R,6R,7R)-6-Formyl-7-benzoyloxy-2-oxabicyclo[3.3.0]octan-3-one
  • (3aR,4R,5R,6aS)-4-Formyl-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl benzoate

Work with (3aR,4R,5R,6aS)-5-(Benzoyloxy)hexahydro-2-oxo-2H-cyclopenta[b]furan-4-carboxaldehyde

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,4S,5R,6aS)-5-(Benzoyloxy)hexahydro-4-(hydroxymethyl)-2H-cyclopenta[b]furan-2-one39746-00-465 % similar (3aR,4R,5R,6aS)-4-((E)-3,3-Difluoro-4-phenoxybut-1-en-1-yl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl benzoate209861-00-763 % similar (3aR,4R,5R,6aS)-5-(Benzoyloxy)hexahydro-4-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2H-cyclopenta[b]furan-2-one40834-88-659 % similar (3aR,4R,5R,6aS)-4-((E)-4,4-Difluoro-3-oxooct-1-en-1-yl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl benzoate50889-48-057 % similar (-)-Corey lactone31752-99-557 % similar 2H-Cyclopenta[B]furan-2-one, 5-(benzoyloxy)hexahydro-4-(3-hydroxy-3-methyl-1-octenyl)-, [3ar-[3aa,4A(1E,3S*),5B,6aa]]-54142-12-056 % 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 ester54142-64-249 % similar Hydride-L41639-74-143 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,2′-Dihydroxy-4,4′-dimethoxybenzophenone131-54-4 Methysticin495-85-2 Guaiacol carbonate553-17-3 Phloretin60-82-2 Phenyl 2-hydroxy-4,5-dimethoxybenzoate877997-98-3

Elsewhere

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