[(2R,3R,4S,5S)-4-chloro-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate

C15H25ClO3 — CID 176612957

IUPAC[(2R,3R,4S,5S)-4-chloro-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate
SMILESC=C[C@@]1(Cl)[C@H](OC(C)=O)[C@@H](CC(C)C)O[C@H]1C(C)C
InChIInChI=1S/C15H25ClO3/c1-7-15(16)13(10(4)5)19-12(8-9(2)3)14(15)18-11(6)17/h7,9-10,12-14H,1,8H2,2-6H3/t12-,13+,14-,15+/m1/s1
InChIKeyQWNGLKSWWZGVIJ-BARDWOONSA-N
MW288.82 g/mol
LogP3.55
Rot. Bonds5

About [(2R,3R,4S,5S)-4-chloro-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate

[(2R,3R,4S,5S)-4-chloro-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate (PubChem CID 176612957) has the molecular formula C15H25ClO3 and a molecular weight of 288.82 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-4-chloro-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-4-chloro-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate
PubChem CID176612957
Molecular FormulaC15H25ClO3
Molecular Weight288.82 g/mol
Exact Mass288.15
IUPAC Name[(2R,3R,4S,5S)-4-chloro-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate
SMILESC=C[C@@]1(Cl)[C@H](OC(C)=O)[C@@H](CC(C)C)O[C@H]1C(C)C
InChIInChI=1S/C15H25ClO3/c1-7-15(16)13(10(4)5)19-12(8-9(2)3)14(15)18-11(6)17/h7,9-10,12-14H,1,8H2,2-6H3/t12-,13+,14-,15+/m1/s1
InChIKeyQWNGLKSWWZGVIJ-BARDWOONSA-N
XLogP3.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.82
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-4-chloro-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5S)-4-chloro-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate (CID 176612957) is [(2R,3R,4S,5S)-4-chloro-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5S)-4-chloro-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5S)-4-chloro-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate is C=C[C@@]1(Cl)[C@H](OC(C)=O)[C@@H](CC(C)C)O[C@H]1C(C)C.
What is the InChIKey of [(2R,3R,4S,5S)-4-chloro-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate?
The InChIKey is QWNGLKSWWZGVIJ-BARDWOONSA-N. The full InChI is InChI=1S/C15H25ClO3/c1-7-15(16)13(10(4)5)19-12(8-9(2)3)14(15)18-11(6)17/h7,9-10,12-14H,1,8H2,2-6H3/t12-,13+,14-,15+/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-4-chloro-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate?
[(2R,3R,4S,5S)-4-chloro-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate has a molecular weight of 288.82 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-4-chloro-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate is sourced from PubChem (CID 176612957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).