ethyl (2R)-4-ethoxy-6-oxo-2-propan-2-yl-3H-pyran-2-carboxylate

C13H20O5 — CID 11736959

IUPACethyl (2R)-4-ethoxy-6-oxo-2-propan-2-yl-3H-pyran-2-carboxylate
SMILESCCOC(=O)[C@]1(C(C)C)CC(OCC)=CC(=O)O1
InChIInChI=1S/C13H20O5/c1-5-16-10-7-11(14)18-13(8-10,9(3)4)12(15)17-6-2/h7,9H,5-6,8H2,1-4H3/t13-/m1/s1
InChIKeyQYJMGKQCVSZPLC-CYBMUJFWSA-N
MW256.30 g/mol
LogP1.81
Rot. Bonds5

About ethyl (2R)-4-ethoxy-6-oxo-2-propan-2-yl-3H-pyran-2-carboxylate

ethyl (2R)-4-ethoxy-6-oxo-2-propan-2-yl-3H-pyran-2-carboxylate (PubChem CID 11736959) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is ethyl (2R)-4-ethoxy-6-oxo-2-propan-2-yl-3H-pyran-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-4-ethoxy-6-oxo-2-propan-2-yl-3H-pyran-2-carboxylate
PubChem CID11736959
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Nameethyl (2R)-4-ethoxy-6-oxo-2-propan-2-yl-3H-pyran-2-carboxylate
SMILESCCOC(=O)[C@]1(C(C)C)CC(OCC)=CC(=O)O1
InChIInChI=1S/C13H20O5/c1-5-16-10-7-11(14)18-13(8-10,9(3)4)12(15)17-6-2/h7,9H,5-6,8H2,1-4H3/t13-/m1/s1
InChIKeyQYJMGKQCVSZPLC-CYBMUJFWSA-N
XLogP1.81
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-4-ethoxy-6-oxo-2-propan-2-yl-3H-pyran-2-carboxylate?
The IUPAC name of ethyl (2R)-4-ethoxy-6-oxo-2-propan-2-yl-3H-pyran-2-carboxylate (CID 11736959) is ethyl (2R)-4-ethoxy-6-oxo-2-propan-2-yl-3H-pyran-2-carboxylate.
What is the SMILES notation for ethyl (2R)-4-ethoxy-6-oxo-2-propan-2-yl-3H-pyran-2-carboxylate?
The canonical SMILES for ethyl (2R)-4-ethoxy-6-oxo-2-propan-2-yl-3H-pyran-2-carboxylate is CCOC(=O)[C@]1(C(C)C)CC(OCC)=CC(=O)O1.
What is the InChIKey of ethyl (2R)-4-ethoxy-6-oxo-2-propan-2-yl-3H-pyran-2-carboxylate?
The InChIKey is QYJMGKQCVSZPLC-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H20O5/c1-5-16-10-7-11(14)18-13(8-10,9(3)4)12(15)17-6-2/h7,9H,5-6,8H2,1-4H3/t13-/m1/s1.
What are the key properties of ethyl (2R)-4-ethoxy-6-oxo-2-propan-2-yl-3H-pyran-2-carboxylate?
ethyl (2R)-4-ethoxy-6-oxo-2-propan-2-yl-3H-pyran-2-carboxylate has a molecular weight of 256.30 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-4-ethoxy-6-oxo-2-propan-2-yl-3H-pyran-2-carboxylate is sourced from PubChem (CID 11736959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).