ethyl 4-[(2R,5S)-3-formyl-5-methoxy-2,5-dihydrofuran-2-yl]-2-methylidenebutanoate

C13H18O5 — CID 10800921

IUPACethyl 4-[(2R,5S)-3-formyl-5-methoxy-2,5-dihydrofuran-2-yl]-2-methylidenebutanoate
SMILESC=C(CC[C@H]1O[C@H](OC)C=C1C=O)C(=O)OCC
InChIInChI=1S/C13H18O5/c1-4-17-13(15)9(2)5-6-11-10(8-14)7-12(16-3)18-11/h7-8,11-12H,2,4-6H2,1,3H3/t11-,12+/m1/s1
InChIKeyCRLIMOSWYCWWDY-NEPJUHHUSA-N
MW254.28 g/mol
LogP1.38
Rot. Bonds7

About ethyl 4-[(2R,5S)-3-formyl-5-methoxy-2,5-dihydrofuran-2-yl]-2-methylidenebutanoate

ethyl 4-[(2R,5S)-3-formyl-5-methoxy-2,5-dihydrofuran-2-yl]-2-methylidenebutanoate (PubChem CID 10800921) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is ethyl 4-[(2R,5S)-3-formyl-5-methoxy-2,5-dihydrofuran-2-yl]-2-methylidenebutanoate.

Molecular Properties

Compound Nameethyl 4-[(2R,5S)-3-formyl-5-methoxy-2,5-dihydrofuran-2-yl]-2-methylidenebutanoate
PubChem CID10800921
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Nameethyl 4-[(2R,5S)-3-formyl-5-methoxy-2,5-dihydrofuran-2-yl]-2-methylidenebutanoate
SMILESC=C(CC[C@H]1O[C@H](OC)C=C1C=O)C(=O)OCC
InChIInChI=1S/C13H18O5/c1-4-17-13(15)9(2)5-6-11-10(8-14)7-12(16-3)18-11/h7-8,11-12H,2,4-6H2,1,3H3/t11-,12+/m1/s1
InChIKeyCRLIMOSWYCWWDY-NEPJUHHUSA-N
XLogP1.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2R,5S)-3-formyl-5-methoxy-2,5-dihydrofuran-2-yl]-2-methylidenebutanoate?
The IUPAC name of ethyl 4-[(2R,5S)-3-formyl-5-methoxy-2,5-dihydrofuran-2-yl]-2-methylidenebutanoate (CID 10800921) is ethyl 4-[(2R,5S)-3-formyl-5-methoxy-2,5-dihydrofuran-2-yl]-2-methylidenebutanoate.
What is the SMILES notation for ethyl 4-[(2R,5S)-3-formyl-5-methoxy-2,5-dihydrofuran-2-yl]-2-methylidenebutanoate?
The canonical SMILES for ethyl 4-[(2R,5S)-3-formyl-5-methoxy-2,5-dihydrofuran-2-yl]-2-methylidenebutanoate is C=C(CC[C@H]1O[C@H](OC)C=C1C=O)C(=O)OCC.
What is the InChIKey of ethyl 4-[(2R,5S)-3-formyl-5-methoxy-2,5-dihydrofuran-2-yl]-2-methylidenebutanoate?
The InChIKey is CRLIMOSWYCWWDY-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H18O5/c1-4-17-13(15)9(2)5-6-11-10(8-14)7-12(16-3)18-11/h7-8,11-12H,2,4-6H2,1,3H3/t11-,12+/m1/s1.
What are the key properties of ethyl 4-[(2R,5S)-3-formyl-5-methoxy-2,5-dihydrofuran-2-yl]-2-methylidenebutanoate?
ethyl 4-[(2R,5S)-3-formyl-5-methoxy-2,5-dihydrofuran-2-yl]-2-methylidenebutanoate has a molecular weight of 254.28 g/mol, XLogP of 1.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2R,5S)-3-formyl-5-methoxy-2,5-dihydrofuran-2-yl]-2-methylidenebutanoate is sourced from PubChem (CID 10800921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).