methyl (2R,3R,4S)-3-ethenyl-2-ethoxy-4-(2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylate

C13H18O5 — CID 23241420

IUPACmethyl (2R,3R,4S)-3-ethenyl-2-ethoxy-4-(2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylate
SMILESC=C[C@H]1[C@H](OCC)OC=C(C(=O)OC)[C@H]1CC=O
InChIInChI=1S/C13H18O5/c1-4-9-10(6-7-14)11(12(15)16-3)8-18-13(9)17-5-2/h4,7-10,13H,1,5-6H2,2-3H3/t9-,10+,13-/m1/s1
InChIKeyDEUSISLFVQYJJE-GBIKHYSHSA-N
MW254.28 g/mol
LogP1.44
Rot. Bonds6

About methyl (2R,3R,4S)-3-ethenyl-2-ethoxy-4-(2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylate

methyl (2R,3R,4S)-3-ethenyl-2-ethoxy-4-(2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 23241420) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is methyl (2R,3R,4S)-3-ethenyl-2-ethoxy-4-(2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4S)-3-ethenyl-2-ethoxy-4-(2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylate
PubChem CID23241420
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namemethyl (2R,3R,4S)-3-ethenyl-2-ethoxy-4-(2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylate
SMILESC=C[C@H]1[C@H](OCC)OC=C(C(=O)OC)[C@H]1CC=O
InChIInChI=1S/C13H18O5/c1-4-9-10(6-7-14)11(12(15)16-3)8-18-13(9)17-5-2/h4,7-10,13H,1,5-6H2,2-3H3/t9-,10+,13-/m1/s1
InChIKeyDEUSISLFVQYJJE-GBIKHYSHSA-N
XLogP1.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S)-3-ethenyl-2-ethoxy-4-(2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylate?
The IUPAC name of methyl (2R,3R,4S)-3-ethenyl-2-ethoxy-4-(2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylate (CID 23241420) is methyl (2R,3R,4S)-3-ethenyl-2-ethoxy-4-(2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylate.
What is the SMILES notation for methyl (2R,3R,4S)-3-ethenyl-2-ethoxy-4-(2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylate?
The canonical SMILES for methyl (2R,3R,4S)-3-ethenyl-2-ethoxy-4-(2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylate is C=C[C@H]1[C@H](OCC)OC=C(C(=O)OC)[C@H]1CC=O.
What is the InChIKey of methyl (2R,3R,4S)-3-ethenyl-2-ethoxy-4-(2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylate?
The InChIKey is DEUSISLFVQYJJE-GBIKHYSHSA-N. The full InChI is InChI=1S/C13H18O5/c1-4-9-10(6-7-14)11(12(15)16-3)8-18-13(9)17-5-2/h4,7-10,13H,1,5-6H2,2-3H3/t9-,10+,13-/m1/s1.
What are the key properties of methyl (2R,3R,4S)-3-ethenyl-2-ethoxy-4-(2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylate?
methyl (2R,3R,4S)-3-ethenyl-2-ethoxy-4-(2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 254.28 g/mol, XLogP of 1.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4S)-3-ethenyl-2-ethoxy-4-(2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 23241420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).