[(2R,3S)-2-ethenyloxan-3-yl] acetate

C9H14O3 — CID 44631405

IUPAC[(2R,3S)-2-ethenyloxan-3-yl] acetate
SMILESC=C[C@H]1OCCC[C@@H]1OC(C)=O
InChIInChI=1S/C9H14O3/c1-3-8-9(12-7(2)10)5-4-6-11-8/h3,8-9H,1,4-6H2,2H3/t8-,9+/m1/s1
InChIKeyKYAQALGOGIPYEG-BDAKNGLRSA-N
MW170.21 g/mol
LogP1.28
Rot. Bonds2

About [(2R,3S)-2-ethenyloxan-3-yl] acetate

[(2R,3S)-2-ethenyloxan-3-yl] acetate (PubChem CID 44631405) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is [(2R,3S)-2-ethenyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S)-2-ethenyloxan-3-yl] acetate
PubChem CID44631405
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name[(2R,3S)-2-ethenyloxan-3-yl] acetate
SMILESC=C[C@H]1OCCC[C@@H]1OC(C)=O
InChIInChI=1S/C9H14O3/c1-3-8-9(12-7(2)10)5-4-6-11-8/h3,8-9H,1,4-6H2,2H3/t8-,9+/m1/s1
InChIKeyKYAQALGOGIPYEG-BDAKNGLRSA-N
XLogP1.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2R,3S)-2-ethenyloxan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-ethenyloxan-3-yl] acetate?
The IUPAC name of [(2R,3S)-2-ethenyloxan-3-yl] acetate (CID 44631405) is [(2R,3S)-2-ethenyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S)-2-ethenyloxan-3-yl] acetate?
The canonical SMILES for [(2R,3S)-2-ethenyloxan-3-yl] acetate is C=C[C@H]1OCCC[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S)-2-ethenyloxan-3-yl] acetate?
The InChIKey is KYAQALGOGIPYEG-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-8-9(12-7(2)10)5-4-6-11-8/h3,8-9H,1,4-6H2,2H3/t8-,9+/m1/s1.
What are the key properties of [(2R,3S)-2-ethenyloxan-3-yl] acetate?
[(2R,3S)-2-ethenyloxan-3-yl] acetate has a molecular weight of 170.21 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-ethenyloxan-3-yl] acetate is sourced from PubChem (CID 44631405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).