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

C11H13NO4 — CID 95241902

IUPACethyl (3aR,4S,7aR)-6-cyano-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran-4-carboxylate
SMILESCCOC(=O)[C@H]1C=C(C#N)O[C@H]2OCC[C@@H]21
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/t8-,9+,11-/m1/s1
InChIKeyLMLJDJBUISQZKU-WCABBAIRSA-N
MW223.23 g/mol
LogP0.97
Rot. Bonds2

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

ethyl (3aR,4S,7aR)-6-cyano-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran-4-carboxylate (PubChem CID 95241902) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is ethyl (3aR,4S,7aR)-6-cyano-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,4S,7aR)-6-cyano-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran-4-carboxylate
PubChem CID95241902
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Nameethyl (3aR,4S,7aR)-6-cyano-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran-4-carboxylate
SMILESCCOC(=O)[C@H]1C=C(C#N)O[C@H]2OCC[C@@H]21
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/t8-,9+,11-/m1/s1
InChIKeyLMLJDJBUISQZKU-WCABBAIRSA-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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,4S,7aR)-6-cyano-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran-4-carboxylate?
The IUPAC name of ethyl (3aR,4S,7aR)-6-cyano-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran-4-carboxylate (CID 95241902) is ethyl (3aR,4S,7aR)-6-cyano-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran-4-carboxylate.
What is the SMILES notation for ethyl (3aR,4S,7aR)-6-cyano-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran-4-carboxylate?
The canonical SMILES for ethyl (3aR,4S,7aR)-6-cyano-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran-4-carboxylate is CCOC(=O)[C@H]1C=C(C#N)O[C@H]2OCC[C@@H]21.
What is the InChIKey of ethyl (3aR,4S,7aR)-6-cyano-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran-4-carboxylate?
The InChIKey is LMLJDJBUISQZKU-WCABBAIRSA-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/t8-,9+,11-/m1/s1.
What are the key properties of ethyl (3aR,4S,7aR)-6-cyano-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran-4-carboxylate?
ethyl (3aR,4S,7aR)-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 (3aR,4S,7aR)-6-cyano-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran-4-carboxylate is sourced from PubChem (CID 95241902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).