3-chloro-4-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane

C12H17ClO2 — CID 59765976

IUPAC3-chloro-4-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane
SMILESClC1CC2OC2CC1C1CCC2OC2C1
InChIInChI=1S/C12H17ClO2/c13-8-5-12-11(15-12)4-7(8)6-1-2-9-10(3-6)14-9/h6-12H,1-5H2
InChIKeyYXICWXBCKIUJFS-UHFFFAOYSA-N
MW228.72 g/mol
LogP2.34
Rot. Bonds1

About 3-chloro-4-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane

3-chloro-4-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane (PubChem CID 59765976) has the molecular formula C12H17ClO2 and a molecular weight of 228.72 g/mol. Its IUPAC name is 3-chloro-4-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-chloro-4-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane
PubChem CID59765976
Molecular FormulaC12H17ClO2
Molecular Weight228.72 g/mol
Exact Mass228.09
IUPAC Name3-chloro-4-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane
SMILESClC1CC2OC2CC1C1CCC2OC2C1
InChIInChI=1S/C12H17ClO2/c13-8-5-12-11(15-12)4-7(8)6-1-2-9-10(3-6)14-9/h6-12H,1-5H2
InChIKeyYXICWXBCKIUJFS-UHFFFAOYSA-N
XLogP2.34
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chloro-4-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane 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 3-chloro-4-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-chloro-4-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane (CID 59765976) is 3-chloro-4-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-chloro-4-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-chloro-4-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane is ClC1CC2OC2CC1C1CCC2OC2C1.
What is the InChIKey of 3-chloro-4-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane?
The InChIKey is YXICWXBCKIUJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO2/c13-8-5-12-11(15-12)4-7(8)6-1-2-9-10(3-6)14-9/h6-12H,1-5H2.
What are the key properties of 3-chloro-4-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane?
3-chloro-4-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane has a molecular weight of 228.72 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 59765976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).