5-(dichloromethyl)-3-methoxy-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one

C9H10Cl2O3 — CID 592733

IUPAC5-(dichloromethyl)-3-methoxy-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCOC1=CC(C)(C(Cl)Cl)C2OC2C1=O
InChIInChI=1S/C9H10Cl2O3/c1-9(8(10)11)3-4(13-2)5(12)6-7(9)14-6/h3,6-8H,1-2H3
InChIKeyGIBCXJDXKLDGDA-UHFFFAOYSA-N
MW237.08 g/mol
LogP1.68
Rot. Bonds2

About 5-(dichloromethyl)-3-methoxy-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one

5-(dichloromethyl)-3-methoxy-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 592733) has the molecular formula C9H10Cl2O3 and a molecular weight of 237.08 g/mol. Its IUPAC name is 5-(dichloromethyl)-3-methoxy-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name5-(dichloromethyl)-3-methoxy-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID592733
Molecular FormulaC9H10Cl2O3
Molecular Weight237.08 g/mol
Exact Mass236.00
IUPAC Name5-(dichloromethyl)-3-methoxy-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCOC1=CC(C)(C(Cl)Cl)C2OC2C1=O
InChIInChI=1S/C9H10Cl2O3/c1-9(8(10)11)3-4(13-2)5(12)6-7(9)14-6/h3,6-8H,1-2H3
InChIKeyGIBCXJDXKLDGDA-UHFFFAOYSA-N
XLogP1.68
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.08
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(dichloromethyl)-3-methoxy-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one with MolForge

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

Launch Full Analysis

Related Compounds

(1R,6R)-3-methoxy-5,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 15946312
3-Methoxy-5,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 73202540
5-(Chloromethyl)-3-methoxy-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 101665402

Frequently Asked Questions

What is the IUPAC name of 5-(dichloromethyl)-3-methoxy-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of 5-(dichloromethyl)-3-methoxy-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 592733) is 5-(dichloromethyl)-3-methoxy-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for 5-(dichloromethyl)-3-methoxy-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for 5-(dichloromethyl)-3-methoxy-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one is COC1=CC(C)(C(Cl)Cl)C2OC2C1=O.
What is the InChIKey of 5-(dichloromethyl)-3-methoxy-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is GIBCXJDXKLDGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2O3/c1-9(8(10)11)3-4(13-2)5(12)6-7(9)14-6/h3,6-8H,1-2H3.
What are the key properties of 5-(dichloromethyl)-3-methoxy-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
5-(dichloromethyl)-3-methoxy-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 237.08 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dichloromethyl)-3-methoxy-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 592733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).