ethyl 5-benzoyl-4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate

C17H16O6 — CID 118030989

IUPACethyl 5-benzoyl-4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate
SMILESCCOC(=O)C1C2C=CC(O)(C(=O)O2)C1C(=O)c1ccccc1
InChIInChI=1S/C17H16O6/c1-2-22-15(19)12-11-8-9-17(21,16(20)23-11)13(12)14(18)10-6-4-3-5-7-10/h3-9,11-13,21H,2H2,1H3
InChIKeyFAOKLCXKLKXOHT-UHFFFAOYSA-N
MW316.31 g/mol
LogP0.89
Rot. Bonds4

About ethyl 5-benzoyl-4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate

ethyl 5-benzoyl-4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate (PubChem CID 118030989) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is ethyl 5-benzoyl-4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzoyl-4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate
PubChem CID118030989
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Nameethyl 5-benzoyl-4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate
SMILESCCOC(=O)C1C2C=CC(O)(C(=O)O2)C1C(=O)c1ccccc1
InChIInChI=1S/C17H16O6/c1-2-22-15(19)12-11-8-9-17(21,16(20)23-11)13(12)14(18)10-6-4-3-5-7-10/h3-9,11-13,21H,2H2,1H3
InChIKeyFAOKLCXKLKXOHT-UHFFFAOYSA-N
XLogP0.89
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzoyl-4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The IUPAC name of ethyl 5-benzoyl-4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate (CID 118030989) is ethyl 5-benzoyl-4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate.
What is the SMILES notation for ethyl 5-benzoyl-4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The canonical SMILES for ethyl 5-benzoyl-4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate is CCOC(=O)C1C2C=CC(O)(C(=O)O2)C1C(=O)c1ccccc1.
What is the InChIKey of ethyl 5-benzoyl-4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The InChIKey is FAOKLCXKLKXOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6/c1-2-22-15(19)12-11-8-9-17(21,16(20)23-11)13(12)14(18)10-6-4-3-5-7-10/h3-9,11-13,21H,2H2,1H3.
What are the key properties of ethyl 5-benzoyl-4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate?
ethyl 5-benzoyl-4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate has a molecular weight of 316.31 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzoyl-4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate is sourced from PubChem (CID 118030989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).