chempirical

(3Ar,4S,5R,6as)-hexahydro-4-(hydroxymethyl)-5-[(tetrahydro-2H-pyran-2-yl)oxy]-2H-cyclopenta[B]furan-2-one

C13H20O5CAS 69222-61-3256.30 g/mol

Open in Covalent MOL file
OHOOOO
AcetalAlcoholEsterEtherLactone

Properties

Molecular formula
C13H20O5
Molar mass
256.30 g/mol
Exact mass
256.1311 Da
logP
0.84Crippen estimate
Polar surface area
65.0 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
3
Stereocentres
R, S, R, Sin SMILES atom order

Identifiers

CAS number
69222-61-3
SMILES
O=C1C[C@@H]2[C@@H](CO)[C@H](OC3CCCCO3)C[C@@H]2O1
InChIKey
CORRAXPZMWTYIP-TWEVDUBQSA-N
InChI
InChI=1S/C13H20O5/c14-7-9-8-5-12(15)17-10(8)6-11(9)18-13-3-1-2-4-16-13/h8-11,13-14H,1-7H2/t8-,9-,10+,11-,13?/m1/s1

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Names and synonyms

3 names
  • 2H-Cyclopenta[b]furan-2-one, hexahydro-4-(hydroxymethyl)-5-[(tetrahydro-2H-pyran-2-yl)oxy]-, (3aR,4S,5R,6aS)-
  • 2H-Cyclopenta[b]furan-2-one, hexahydro-4-(hydroxymethyl)-5-[(tetrahydro-2H-pyran-2-yl)oxy]-, [3aR-(3aα,4α,5β,6aα)]-
  • (3aR,4S,5R,6aS)-4-(Hydroxymethyl)-5-[(tetrahydro-2H-pyran-2-yl)oxy]hexahydro-2H-cyclopenta[b]furan-2-one

Work with (3Ar,4S,5R,6as)-hexahydro-4-(hydroxymethyl)-5-[(tetrahydro-2H-pyran-2-yl)oxy]-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,4S,5R,6as)-hexahydro-5-hydroxy-4-(hydroxymethyl)-2H-cyclopenta[B]furan-2-one32233-40-251 % similar (3Ar,4S,5R,6as)-5-(benzoyloxy)hexahydro-4-(hydroxymethyl)-2H-cyclopenta[B]furan-2-one39746-00-449 % similar (-)-Corey lactone31752-99-545 % similar 2-Deoxy-D-ribono-1,4-lactone34371-14-737 % similar 2-(Hydroxymethyl)tetrahydropyran100-72-132 % similar (3Ar,4R,5R,6as)-5-(benzoyloxy)hexahydro-4-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2H-cyclopenta[B]furan-2-one40834-88-631 % similar Cyclohexyl isovalerate7774-44-931 % similar (3Ar,4R,5R,6as)-5-(benzoyloxy)hexahydro-2-oxo-2H-cyclopenta[B]furan-4-carboxaldehyde39746-01-530 % similar

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

Elsewhere

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