ethyl 4-oxo-3-phenyl-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate

C16H16O5 — CID 54585542

IUPACethyl 4-oxo-3-phenyl-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate
SMILESCCOC(=O)C12C(=O)OCC=C1COC2c1ccccc1
InChIInChI=1S/C16H16O5/c1-2-19-14(17)16-12(8-9-20-15(16)18)10-21-13(16)11-6-4-3-5-7-11/h3-8,13H,2,9-10H2,1H3
InChIKeyOTTBADMURAYMMO-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.79
Rot. Bonds3

About ethyl 4-oxo-3-phenyl-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate

ethyl 4-oxo-3-phenyl-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate (PubChem CID 54585542) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is ethyl 4-oxo-3-phenyl-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-3-phenyl-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate
PubChem CID54585542
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Nameethyl 4-oxo-3-phenyl-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate
SMILESCCOC(=O)C12C(=O)OCC=C1COC2c1ccccc1
InChIInChI=1S/C16H16O5/c1-2-19-14(17)16-12(8-9-20-15(16)18)10-21-13(16)11-6-4-3-5-7-11/h3-8,13H,2,9-10H2,1H3
InChIKeyOTTBADMURAYMMO-UHFFFAOYSA-N
XLogP1.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.79
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-3-phenyl-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate?
The IUPAC name of ethyl 4-oxo-3-phenyl-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate (CID 54585542) is ethyl 4-oxo-3-phenyl-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate.
What is the SMILES notation for ethyl 4-oxo-3-phenyl-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate?
The canonical SMILES for ethyl 4-oxo-3-phenyl-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate is CCOC(=O)C12C(=O)OCC=C1COC2c1ccccc1.
What is the InChIKey of ethyl 4-oxo-3-phenyl-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate?
The InChIKey is OTTBADMURAYMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c1-2-19-14(17)16-12(8-9-20-15(16)18)10-21-13(16)11-6-4-3-5-7-11/h3-8,13H,2,9-10H2,1H3.
What are the key properties of ethyl 4-oxo-3-phenyl-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate?
ethyl 4-oxo-3-phenyl-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate has a molecular weight of 288.30 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-3-phenyl-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate is sourced from PubChem (CID 54585542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).