ethyl (3R)-2-oxo-3-[(E)-3-thiophen-2-ylprop-2-enyl]oxane-3-carboxylate

C15H18O4S — CID 138616053

IUPACethyl (3R)-2-oxo-3-[(E)-3-thiophen-2-ylprop-2-enyl]oxane-3-carboxylate
SMILESCCOC(=O)[C@]1(C/C=C/c2cccs2)CCCOC1=O
InChIInChI=1S/C15H18O4S/c1-2-18-13(16)15(9-5-10-19-14(15)17)8-3-6-12-7-4-11-20-12/h3-4,6-7,11H,2,5,8-10H2,1H3/b6-3+/t15-/m0/s1
InChIKeyGYDJMRYZZXUFHZ-VFQAQYNWSA-N
MW294.37 g/mol
LogP3.04
Rot. Bonds5

About ethyl (3R)-2-oxo-3-[(E)-3-thiophen-2-ylprop-2-enyl]oxane-3-carboxylate

ethyl (3R)-2-oxo-3-[(E)-3-thiophen-2-ylprop-2-enyl]oxane-3-carboxylate (PubChem CID 138616053) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is ethyl (3R)-2-oxo-3-[(E)-3-thiophen-2-ylprop-2-enyl]oxane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-2-oxo-3-[(E)-3-thiophen-2-ylprop-2-enyl]oxane-3-carboxylate
PubChem CID138616053
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Nameethyl (3R)-2-oxo-3-[(E)-3-thiophen-2-ylprop-2-enyl]oxane-3-carboxylate
SMILESCCOC(=O)[C@]1(C/C=C/c2cccs2)CCCOC1=O
InChIInChI=1S/C15H18O4S/c1-2-18-13(16)15(9-5-10-19-14(15)17)8-3-6-12-7-4-11-20-12/h3-4,6-7,11H,2,5,8-10H2,1H3/b6-3+/t15-/m0/s1
InChIKeyGYDJMRYZZXUFHZ-VFQAQYNWSA-N
XLogP3.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (3R)-2-oxo-3-[(E)-3-thiophen-2-ylprop-2-enyl]oxane-3-carboxylate?
The IUPAC name of ethyl (3R)-2-oxo-3-[(E)-3-thiophen-2-ylprop-2-enyl]oxane-3-carboxylate (CID 138616053) is ethyl (3R)-2-oxo-3-[(E)-3-thiophen-2-ylprop-2-enyl]oxane-3-carboxylate.
What is the SMILES notation for ethyl (3R)-2-oxo-3-[(E)-3-thiophen-2-ylprop-2-enyl]oxane-3-carboxylate?
The canonical SMILES for ethyl (3R)-2-oxo-3-[(E)-3-thiophen-2-ylprop-2-enyl]oxane-3-carboxylate is CCOC(=O)[C@]1(C/C=C/c2cccs2)CCCOC1=O.
What is the InChIKey of ethyl (3R)-2-oxo-3-[(E)-3-thiophen-2-ylprop-2-enyl]oxane-3-carboxylate?
The InChIKey is GYDJMRYZZXUFHZ-VFQAQYNWSA-N. The full InChI is InChI=1S/C15H18O4S/c1-2-18-13(16)15(9-5-10-19-14(15)17)8-3-6-12-7-4-11-20-12/h3-4,6-7,11H,2,5,8-10H2,1H3/b6-3+/t15-/m0/s1.
What are the key properties of ethyl (3R)-2-oxo-3-[(E)-3-thiophen-2-ylprop-2-enyl]oxane-3-carboxylate?
ethyl (3R)-2-oxo-3-[(E)-3-thiophen-2-ylprop-2-enyl]oxane-3-carboxylate has a molecular weight of 294.37 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-2-oxo-3-[(E)-3-thiophen-2-ylprop-2-enyl]oxane-3-carboxylate is sourced from PubChem (CID 138616053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).