(3aR,4R,5R,6aS)-5-(Benzoyloxy)hexahydro-4-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2H-cyclopenta[b]furan-2-one

C22H28O5CAS 40834-88-6372.46 g/mol

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HOOOOO
AlcoholAlkeneEsterLactone

Properties

Molecular formula
C22H28O5
Molar mass
372.46 g/mol
Exact mass
372.1937 Da
logP
3.66Crippen estimate
Polar surface area
72.8 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
8
Stereocentres
S, R, R, S, 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.

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Identifiers

CAS number
40834-88-6
SMILES
CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(=O)c1ccccc1
InChIKey
FKTNHWPVYLAIRZ-YKUHUVJDSA-N
InChI
InChI=1S/C22H28O5/c1-2-3-5-10-16(23)11-12-17-18-13-21(24)26-20(18)14-19(17)27-22(25)15-8-6-4-7-9-15/h4,6-9,11-12,16-20,23H,2-3,5,10,13-14H2,1H3/b12-11+/t16-,17+,18+,19+,20-/m0/s1

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Names and synonyms

3 names
  • 2H-Cyclopenta[b]furan-2-one, 5-(benzoyloxy)hexahydro-4-[(1E,3S)-3-hydroxy-1-octen-1-yl]-, (3aR,4R,5R,6aS)-
  • 2H-Cyclopenta[b]furan-2-one, 5-(benzoyloxy)hexahydro-4-(3-hydroxy-1-octenyl)-, [3aR-[3aα,4α(1E,3S*),5β,6aα]]-
  • 2H-Cyclopenta[b]furan-2-one, 5-(benzoyloxy)hexahydro-4-[(1E,3S)-3-hydroxy-1-octenyl]-, (3aR,4R,5R,6aS)-

Work with (3aR,4R,5R,6aS)-5-(Benzoyloxy)hexahydro-4-[(1E,3S)-3-hydroxy-1-octen-1-yl]-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

2H-Cyclopenta[B]furan-2-one, 5-(benzoyloxy)hexahydro-4-(3-hydroxy-3-methyl-1-octenyl)-, [3ar-[3aa,4A(1E,3S*),5B,6aa]]-54142-12-068 % similar Corey pg-lactone diol39182-59-767 % similar (3aR,4R,5R,6aS)-4-((E)-4,4-Difluoro-3-oxooct-1-en-1-yl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl benzoate50889-48-062 % similar (3aR,4R,5R,6aS)-5-(Benzoyloxy)hexahydro-2-oxo-2H-cyclopenta[b]furan-4-carboxaldehyde39746-01-559 % similar Hydride-L41639-74-156 % similar (3aR,4S,5R,6aS)-5-(Benzoyloxy)hexahydro-4-(hydroxymethyl)-2H-cyclopenta[b]furan-2-one39746-00-453 % similar (3aR,4R,5R,6aS)-4-((E)-3,3-Difluoro-4-phenoxybut-1-en-1-yl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl benzoate209861-00-752 % similar (-)-Corey lactone31752-99-547 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

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Elsewhere

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