tert-butyl 2-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate

C16H18O4 — CID 10107389

IUPACtert-butyl 2-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C12C(=O)OCC1C2c1ccccc1
InChIInChI=1S/C16H18O4/c1-15(2,3)20-14(18)16-11(9-19-13(16)17)12(16)10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3
InChIKeyLYJIARVBOBBOHJ-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.28
Rot. Bonds2

About tert-butyl 2-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate

tert-butyl 2-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 10107389) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is tert-butyl 2-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID10107389
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Nametert-butyl 2-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C12C(=O)OCC1C2c1ccccc1
InChIInChI=1S/C16H18O4/c1-15(2,3)20-14(18)16-11(9-19-13(16)17)12(16)10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3
InChIKeyLYJIARVBOBBOHJ-UHFFFAOYSA-N
XLogP2.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 2-oxo-6-phenyl-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 tert-butyl 2-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of tert-butyl 2-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate (CID 10107389) is tert-butyl 2-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for tert-butyl 2-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate is CC(C)(C)OC(=O)C12C(=O)OCC1C2c1ccccc1.
What is the InChIKey of tert-butyl 2-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is LYJIARVBOBBOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-15(2,3)20-14(18)16-11(9-19-13(16)17)12(16)10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3.
What are the key properties of tert-butyl 2-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
tert-butyl 2-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 10107389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).