ethyl (2R,3R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-[(E)-prop-1-enyl]oxirane-2-carboxylate

C13H18O5 — CID 101123059

IUPACethyl (2R,3R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-[(E)-prop-1-enyl]oxirane-2-carboxylate
SMILESC/C=C/[C@H]1O[C@@]1(/C=C/C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H18O5/c1-4-7-10-13(18-10,12(15)17-6-3)9-8-11(14)16-5-2/h4,7-10H,5-6H2,1-3H3/b7-4+,9-8+/t10-,13-/m1/s1
InChIKeyWERPAMKXTWSCSF-IQRUKPKBSA-N
MW254.28 g/mol
LogP1.38
Rot. Bonds6

About ethyl (2R,3R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-[(E)-prop-1-enyl]oxirane-2-carboxylate

ethyl (2R,3R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-[(E)-prop-1-enyl]oxirane-2-carboxylate (PubChem CID 101123059) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is ethyl (2R,3R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-[(E)-prop-1-enyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-[(E)-prop-1-enyl]oxirane-2-carboxylate
PubChem CID101123059
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Nameethyl (2R,3R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-[(E)-prop-1-enyl]oxirane-2-carboxylate
SMILESC/C=C/[C@H]1O[C@@]1(/C=C/C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H18O5/c1-4-7-10-13(18-10,12(15)17-6-3)9-8-11(14)16-5-2/h4,7-10H,5-6H2,1-3H3/b7-4+,9-8+/t10-,13-/m1/s1
InChIKeyWERPAMKXTWSCSF-IQRUKPKBSA-N
XLogP1.38
TPSA65.13 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 ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Methyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12414263
ethyl (2S,3R)-3-[(E)-prop-1-enyl]oxirane-2-carboxylate
CID 10820809
Tert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12488874
Diethyl 3,6-dihydro-2H-pyran-2,2-dicarboxylate
CID 556968
methyl 2-methyl-3-[(E)-prop-1-enyl]oxirane-2-carboxylate
CID 131243860
Methyl 6-deuterio-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12414264
Methyl 4-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12488876
[(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-5-oxocyclopent-3-en-1-yl] acetate
CID 53235650
methyl (2R)-2-hydroxy-2-[(2R)-5-oxo-2H-furan-2-yl]propanoate
CID 100958240
5-O-tert-butyl 3-O-methyl (2R,5R)-5-ethyl-2-hex-1-ynyl-2H-furan-3,5-dicarboxylate
CID 102036964
Diethyl 4,5-epoxy-2-hexenedioate
CID 129803461
Ethyl 2,3-epoxy-6-oxo-4-heptenoate
CID 129803618

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-[(E)-prop-1-enyl]oxirane-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-[(E)-prop-1-enyl]oxirane-2-carboxylate (CID 101123059) is ethyl (2R,3R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-[(E)-prop-1-enyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-[(E)-prop-1-enyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-[(E)-prop-1-enyl]oxirane-2-carboxylate is C/C=C/[C@H]1O[C@@]1(/C=C/C(=O)OCC)C(=O)OCC.
What is the InChIKey of ethyl (2R,3R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-[(E)-prop-1-enyl]oxirane-2-carboxylate?
The InChIKey is WERPAMKXTWSCSF-IQRUKPKBSA-N. The full InChI is InChI=1S/C13H18O5/c1-4-7-10-13(18-10,12(15)17-6-3)9-8-11(14)16-5-2/h4,7-10H,5-6H2,1-3H3/b7-4+,9-8+/t10-,13-/m1/s1.
What are the key properties of ethyl (2R,3R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-[(E)-prop-1-enyl]oxirane-2-carboxylate?
ethyl (2R,3R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-[(E)-prop-1-enyl]oxirane-2-carboxylate has a molecular weight of 254.28 g/mol, XLogP of 1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-[(E)-prop-1-enyl]oxirane-2-carboxylate is sourced from PubChem (CID 101123059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).