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

C15H16O5CAS 39746-00-4276.29 g/mol

Open in Covalent MOL file
OHOOOO
AlcoholEsterLactone

Properties

Molecular formula
C15H16O5
Molar mass
276.29 g/mol
Exact mass
276.0998 Da
logP
1.16Crippen estimate
Polar surface area
72.8 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
3
Stereocentres
R, S, R, Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

Identifiers

CAS number
39746-00-4
SMILES
O=C1C[C@@H]2[C@@H](CO)[C@H](OC(=O)c3ccccc3)C[C@@H]2O1
InChIKey
OBRRYUZUDKVCOO-FVCCEPFGSA-N
InChI
InChI=1S/C15H16O5/c16-8-11-10-6-14(17)19-12(10)7-13(11)20-15(18)9-4-2-1-3-5-9/h1-5,10-13,16H,6-8H2/t10-,11-,12+,13-/m1/s1

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Names and synonyms

5 names
  • 2H-Cyclopenta[b]furan-2-one, 5-(benzoyloxy)hexahydro-4-(hydroxymethyl)-, (3aR,4S,5R,6aS)-
  • 2H-Cyclopenta[b]furan-2-one, 5-(benzoyloxy)hexahydro-4-(hydroxymethyl)-, [3aR-(3aα,4α,5β,6aα)]-
  • PGX 4
  • (3aR,4S,5R,6aS)-4-(Hydroxymethyl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl benzoate
  • (-)-Corey lactone benzoate

Work with (3aR,4S,5R,6aS)-5-(Benzoyloxy)hexahydro-4-(hydroxymethyl)-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

(-)-Corey lactone31752-99-586 % similar (3aR,4R,5R,6aS)-5-(Benzoyloxy)hexahydro-2-oxo-2H-cyclopenta[b]furan-4-carboxaldehyde39746-01-565 % similar (3aR,4S,5R,6aS)-Hexahydro-5-hydroxy-4-(hydroxymethyl)-2H-cyclopenta[b]furan-2-one32233-40-253 % similar (3Ar,4S,5R,6as)-hexahydro-5-hydroxy-4-(hydroxymethyl)-2H-cyclopenta[B]furan-2-one54423-47-153 % similar (3aR,4R,5R,6aS)-5-(Benzoyloxy)hexahydro-4-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2H-cyclopenta[b]furan-2-one40834-88-653 % similar (3aR,4R,5R,6aS)-4-((E)-3,3-Difluoro-4-phenoxybut-1-en-1-yl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl benzoate209861-00-751 % similar 2H-Cyclopenta[B]furan-2-one, 5-(benzoyloxy)hexahydro-4-(3-hydroxy-3-methyl-1-octenyl)-, [3ar-[3aa,4A(1E,3S*),5B,6aa]]-54142-12-050 % similar (3aR,4S,5R,6aS)-Hexahydro-4-(hydroxymethyl)-5-[(tetrahydro-2H-pyran-2-yl)oxy]-2H-cyclopenta[b]furan-2-one69222-61-349 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Hamaudol735-46-6

Elsewhere

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