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

C14H14O4 — CID 53301707

IUPACethyl 2-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCCOC(=O)C12C(=O)OCC1C2c1ccccc1
InChIInChI=1S/C14H14O4/c1-2-17-12(15)14-10(8-18-13(14)16)11(14)9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3
InChIKeyXWAMMDXPSFAVAA-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.51
Rot. Bonds3

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

ethyl 2-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 53301707) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is ethyl 2-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID53301707
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Nameethyl 2-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCCOC(=O)C12C(=O)OCC1C2c1ccccc1
InChIInChI=1S/C14H14O4/c1-2-17-12(15)14-10(8-18-13(14)16)11(14)9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3
InChIKeyXWAMMDXPSFAVAA-UHFFFAOYSA-N
XLogP1.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of ethyl 2-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate (CID 53301707) is ethyl 2-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for ethyl 2-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for ethyl 2-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate is CCOC(=O)C12C(=O)OCC1C2c1ccccc1.
What is the InChIKey of ethyl 2-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is XWAMMDXPSFAVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-2-17-12(15)14-10(8-18-13(14)16)11(14)9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3.
What are the key properties of ethyl 2-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
ethyl 2-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 246.26 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 53301707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).