methyl 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate

C7H8O4 — CID 14226982

IUPACmethyl 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCOC(=O)C12CC1COC2=O
InChIInChI=1S/C7H8O4/c1-10-5(8)7-2-4(7)3-11-6(7)9/h4H,2-3H2,1H3
InChIKeyGLYZNWSIEZCYDE-UHFFFAOYSA-N
MW156.14 g/mol
LogP-0.28
Rot. Bonds1

About methyl 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate

methyl 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 14226982) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is methyl 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID14226982
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Namemethyl 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCOC(=O)C12CC1COC2=O
InChIInChI=1S/C7H8O4/c1-10-5(8)7-2-4(7)3-11-6(7)9/h4H,2-3H2,1H3
InChIKeyGLYZNWSIEZCYDE-UHFFFAOYSA-N
XLogP-0.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate 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 methyl 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of methyl 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate (CID 14226982) is methyl 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for methyl 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for methyl 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate is COC(=O)C12CC1COC2=O.
What is the InChIKey of methyl 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is GLYZNWSIEZCYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c1-10-5(8)7-2-4(7)3-11-6(7)9/h4H,2-3H2,1H3.
What are the key properties of methyl 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
methyl 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 156.14 g/mol, XLogP of -0.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 14226982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).