methyl 3-oxo-8-phenylmethoxy-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate

C16H16O5 — CID 14917439

IUPACmethyl 3-oxo-8-phenylmethoxy-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
SMILESCOC(=O)C12C=CC(CC1OCc1ccccc1)OC2=O
InChIInChI=1S/C16H16O5/c1-19-14(17)16-8-7-12(21-15(16)18)9-13(16)20-10-11-5-3-2-4-6-11/h2-8,12-13H,9-10H2,1H3
InChIKeyIVCAMRMVKHPJNR-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.62
Rot. Bonds4

About methyl 3-oxo-8-phenylmethoxy-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate

methyl 3-oxo-8-phenylmethoxy-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate (PubChem CID 14917439) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is methyl 3-oxo-8-phenylmethoxy-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-8-phenylmethoxy-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
PubChem CID14917439
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Namemethyl 3-oxo-8-phenylmethoxy-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
SMILESCOC(=O)C12C=CC(CC1OCc1ccccc1)OC2=O
InChIInChI=1S/C16H16O5/c1-19-14(17)16-8-7-12(21-15(16)18)9-13(16)20-10-11-5-3-2-4-6-11/h2-8,12-13H,9-10H2,1H3
InChIKeyIVCAMRMVKHPJNR-UHFFFAOYSA-N
XLogP1.62
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-oxo-8-phenylmethoxy-2-oxabicyclo[2.2.2]oct-5-ene-4-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 3-oxo-8-phenylmethoxy-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate?
The IUPAC name of methyl 3-oxo-8-phenylmethoxy-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate (CID 14917439) is methyl 3-oxo-8-phenylmethoxy-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate.
What is the SMILES notation for methyl 3-oxo-8-phenylmethoxy-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate?
The canonical SMILES for methyl 3-oxo-8-phenylmethoxy-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate is COC(=O)C12C=CC(CC1OCc1ccccc1)OC2=O.
What is the InChIKey of methyl 3-oxo-8-phenylmethoxy-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate?
The InChIKey is IVCAMRMVKHPJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c1-19-14(17)16-8-7-12(21-15(16)18)9-13(16)20-10-11-5-3-2-4-6-11/h2-8,12-13H,9-10H2,1H3.
What are the key properties of methyl 3-oxo-8-phenylmethoxy-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate?
methyl 3-oxo-8-phenylmethoxy-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate has a molecular weight of 288.30 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-8-phenylmethoxy-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate is sourced from PubChem (CID 14917439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).