chempirical

(3aR,4R,5R,6aS)-4-((R,E)-4-(3-Chlorophenoxy)-3-hydroxybut-1-en-1-yl)-5-hydroxyhexahydro-2H-cyclopenta[b]furan-2-one

C17H19ClO5CAS 53906-54-0338.78 g/mol

Open in Covalent MOL file
OOOClHOHO
AlcoholAlkeneAryl halideEsterEtherLactone

Properties

Molecular formula
C17H19ClO5
Molar mass
338.78 g/mol
Exact mass
338.0921 Da
logP
1.95Crippen estimate
Polar surface area
76.0 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
5
Stereocentres
R, 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. Search the SDS library

Identifiers

CAS number
53906-54-0
SMILES
C1[C@H]([C@@H]([C@@H]2[C@H]1OC(=O)C2)/C=C/[C@H](COC3=CC(=CC=C3)Cl)O)O
InChIKey
GNPPCWNVUFFTIJ-AVMWIMHJSA-N
InChI
InChI=1S/C17H19ClO5/c18-10-2-1-3-12(6-10)22-9-11(19)4-5-13-14-7-17(21)23-16(14)8-15(13)20/h1-6,11,13-16,19-20H,7-9H2/b5-4+/t11-,13-,14-,15-,16+/m1/s1

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Names and synonyms

1 names
  • Cloprostenol lactone diol

Work with (3aR,4R,5R,6aS)-4-((R,E)-4-(3-Chlorophenoxy)-3-hydroxybut-1-en-1-yl)-5-hydroxyhexahydro-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

Isopropyl cloprostenate157283-66-460 % similar Hydride-L41639-74-160 % similar Cloprostenol40665-92-758 % similar D-Cloprostenol54276-21-058 % similar Cloprostenol sodium salt55028-72-355 % similar Cloprostenol sodium62561-03-955 % similar Corey pg-lactone diol39182-59-754 % similar Travoprost157283-68-648 % similar

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

Elsewhere

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