chempirical

(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

Open in Covalent MOL file
OHOOOO
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

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

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

(3Ar,4R,5R,6as)-5-(benzoyloxy)-4-[(1E)-4,4-difluoro-3-oxo-1-octen-1-yl]hexahydro-2H-cyclopenta[B]furan-2-one50889-48-062 % similar (3Ar,4R,5R,6as)-5-(benzoyloxy)hexahydro-2-oxo-2H-cyclopenta[B]furan-4-carboxaldehyde39746-01-559 % similar (3Ar,4S,5R,6as)-5-(benzoyloxy)hexahydro-4-(hydroxymethyl)-2H-cyclopenta[B]furan-2-one39746-00-453 % similar (-)-Corey lactone31752-99-547 % similar Prostacyclin35121-78-945 % similar Epoprostenol sodium61849-14-743 % similar Pentyl benzoate2049-96-939 % similar Hexyl benzoate6789-88-438 % similar

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

Same formula

Pyrethrin ii121-29-9 Methylprednisone1247-42-3 Dexamethasone 9,11-epoxide24916-90-3 Betamethasone 9,11-epoxide981-34-0

Elsewhere

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