(2S,3R)-2-(2,2-dichloroethyl)-3-methyloxolane

C7H12Cl2O — CID 642403

IUPAC(2S,3R)-2-(2,2-dichloroethyl)-3-methyloxolane
SMILESC[C@@H]1CCO[C@H]1CC(Cl)Cl
InChIInChI=1S/C7H12Cl2O/c1-5-2-3-10-6(5)4-7(8)9/h5-7H,2-4H2,1H3/t5-,6+/m1/s1
InChIKeyJAHOQPOMJYSTSR-RITPCOANSA-N
MW183.08 g/mol
LogP2.61
Rot. Bonds2

About (2S,3R)-2-(2,2-dichloroethyl)-3-methyloxolane

(2S,3R)-2-(2,2-dichloroethyl)-3-methyloxolane (PubChem CID 642403) has the molecular formula C7H12Cl2O and a molecular weight of 183.08 g/mol. Its IUPAC name is (2S,3R)-2-(2,2-dichloroethyl)-3-methyloxolane.

Molecular Properties

Compound Name(2S,3R)-2-(2,2-dichloroethyl)-3-methyloxolane
PubChem CID642403
Molecular FormulaC7H12Cl2O
Molecular Weight183.08 g/mol
Exact Mass182.03
IUPAC Name(2S,3R)-2-(2,2-dichloroethyl)-3-methyloxolane
SMILESC[C@@H]1CCO[C@H]1CC(Cl)Cl
InChIInChI=1S/C7H12Cl2O/c1-5-2-3-10-6(5)4-7(8)9/h5-7H,2-4H2,1H3/t5-,6+/m1/s1
InChIKeyJAHOQPOMJYSTSR-RITPCOANSA-N
XLogP2.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.08
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S,3R)-2-(2,2-dichloroethyl)-3-methyloxolane 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 (2S,3R)-2-(2,2-dichloroethyl)-3-methyloxolane?
The IUPAC name of (2S,3R)-2-(2,2-dichloroethyl)-3-methyloxolane (CID 642403) is (2S,3R)-2-(2,2-dichloroethyl)-3-methyloxolane.
What is the SMILES notation for (2S,3R)-2-(2,2-dichloroethyl)-3-methyloxolane?
The canonical SMILES for (2S,3R)-2-(2,2-dichloroethyl)-3-methyloxolane is C[C@@H]1CCO[C@H]1CC(Cl)Cl.
What is the InChIKey of (2S,3R)-2-(2,2-dichloroethyl)-3-methyloxolane?
The InChIKey is JAHOQPOMJYSTSR-RITPCOANSA-N. The full InChI is InChI=1S/C7H12Cl2O/c1-5-2-3-10-6(5)4-7(8)9/h5-7H,2-4H2,1H3/t5-,6+/m1/s1.
What are the key properties of (2S,3R)-2-(2,2-dichloroethyl)-3-methyloxolane?
(2S,3R)-2-(2,2-dichloroethyl)-3-methyloxolane has a molecular weight of 183.08 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(2,2-dichloroethyl)-3-methyloxolane is sourced from PubChem (CID 642403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).