ethyl 6-cyano-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran-4-carboxylate

C11H13NO4 — CID 50741664

IUPACethyl 6-cyano-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran-4-carboxylate
SMILESCCOC(=O)C1C=C(C#N)OC2OCCC21
InChIInChI=1S/C11H13NO4/c1-2-14-10(13)9-5-7(6-12)16-11-8(9)3-4-15-11/h5,8-9,11H,2-4H2,1H3
InChIKeyLMLJDJBUISQZKU-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.97
Rot. Bonds2

About ethyl 6-cyano-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran-4-carboxylate

ethyl 6-cyano-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran-4-carboxylate (PubChem CID 50741664) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is ethyl 6-cyano-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-cyano-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran-4-carboxylate
PubChem CID50741664
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Nameethyl 6-cyano-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran-4-carboxylate
SMILESCCOC(=O)C1C=C(C#N)OC2OCCC21
InChIInChI=1S/C11H13NO4/c1-2-14-10(13)9-5-7(6-12)16-11-8(9)3-4-15-11/h5,8-9,11H,2-4H2,1H3
InChIKeyLMLJDJBUISQZKU-UHFFFAOYSA-N
XLogP0.97
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 6-cyano-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran-4-carboxylate with MolForge

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Related Compounds

ethyl (3aR,4S,7aR)-6-cyano-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran-4-carboxylate
CID 95241902
ethyl (4S,4aR,7aS)-7-acetyl-2-cyano-4a,5,6,7a-tetrahydro-4H-pyrano[2,3-b]pyrrole-4-carboxylate
CID 11887153
ethyl (2S,4R)-2-acetamido-6-cyano-3,4-dihydro-2H-pyran-4-carboxylate
CID 7159808
ethyl (3aS,4S,5S,6aR)-5-methyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-carboxylate
CID 124709025
ethyl 2-oxabicyclo[3.1.0]hexane-6-carboxylate
CID 10487113
diethyl (2R,3R,4S)-2-acetamido-6-cyano-2-methyl-3,4-dihydropyran-3,4-dicarboxylate
CID 11887167
ethyl 2-cyanooxane-4-carboxylate
CID 141110064
ethyl 4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]butanoate
CID 24749107
ethyl 2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl)acetate
CID 118544513
[[(3aS,6aR)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-5-yl]-ethoxymethylidene]chromium;carbon monoxide
CID 134877687
ethyl (3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-carboxylate
CID 11356042
ethyl 2-cyanocyclohex-2-ene-1-carboxylate
CID 15051955

Frequently Asked Questions

What is the IUPAC name of ethyl 6-cyano-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran-4-carboxylate?
The IUPAC name of ethyl 6-cyano-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran-4-carboxylate (CID 50741664) is ethyl 6-cyano-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran-4-carboxylate.
What is the SMILES notation for ethyl 6-cyano-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran-4-carboxylate?
The canonical SMILES for ethyl 6-cyano-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran-4-carboxylate is CCOC(=O)C1C=C(C#N)OC2OCCC21.
What is the InChIKey of ethyl 6-cyano-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran-4-carboxylate?
The InChIKey is LMLJDJBUISQZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-2-14-10(13)9-5-7(6-12)16-11-8(9)3-4-15-11/h5,8-9,11H,2-4H2,1H3.
What are the key properties of ethyl 6-cyano-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran-4-carboxylate?
ethyl 6-cyano-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran-4-carboxylate has a molecular weight of 223.23 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-cyano-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran-4-carboxylate is sourced from PubChem (CID 50741664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).