ethyl 4-oxo-3-thiophen-2-yl-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate

C14H14O5S — CID 54584604

IUPACethyl 4-oxo-3-thiophen-2-yl-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate
SMILESCCOC(=O)C12C(=O)OCC=C1COC2c1cccs1
InChIInChI=1S/C14H14O5S/c1-2-17-12(15)14-9(5-6-18-13(14)16)8-19-11(14)10-4-3-7-20-10/h3-5,7,11H,2,6,8H2,1H3
InChIKeyJOMLEBGPMNYPRG-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.85
Rot. Bonds3

About ethyl 4-oxo-3-thiophen-2-yl-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate

ethyl 4-oxo-3-thiophen-2-yl-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate (PubChem CID 54584604) has the molecular formula C14H14O5S and a molecular weight of 294.33 g/mol. Its IUPAC name is ethyl 4-oxo-3-thiophen-2-yl-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-3-thiophen-2-yl-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate
PubChem CID54584604
Molecular FormulaC14H14O5S
Molecular Weight294.33 g/mol
Exact Mass294.06
IUPAC Nameethyl 4-oxo-3-thiophen-2-yl-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate
SMILESCCOC(=O)C12C(=O)OCC=C1COC2c1cccs1
InChIInChI=1S/C14H14O5S/c1-2-17-12(15)14-9(5-6-18-13(14)16)8-19-11(14)10-4-3-7-20-10/h3-5,7,11H,2,6,8H2,1H3
InChIKeyJOMLEBGPMNYPRG-UHFFFAOYSA-N
XLogP1.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-thiophen-2-yl-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate?
The IUPAC name of ethyl 4-oxo-3-thiophen-2-yl-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate (CID 54584604) is ethyl 4-oxo-3-thiophen-2-yl-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate.
What is the SMILES notation for ethyl 4-oxo-3-thiophen-2-yl-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate?
The canonical SMILES for ethyl 4-oxo-3-thiophen-2-yl-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate is CCOC(=O)C12C(=O)OCC=C1COC2c1cccs1.
What is the InChIKey of ethyl 4-oxo-3-thiophen-2-yl-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate?
The InChIKey is JOMLEBGPMNYPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5S/c1-2-17-12(15)14-9(5-6-18-13(14)16)8-19-11(14)10-4-3-7-20-10/h3-5,7,11H,2,6,8H2,1H3.
What are the key properties of ethyl 4-oxo-3-thiophen-2-yl-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate?
ethyl 4-oxo-3-thiophen-2-yl-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate has a molecular weight of 294.33 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-3-thiophen-2-yl-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate is sourced from PubChem (CID 54584604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).