methyl (2S)-4-ethoxy-2-methyl-6-oxo-3H-pyran-2-carboxylate

C10H14O5 — CID 11413227

IUPACmethyl (2S)-4-ethoxy-2-methyl-6-oxo-3H-pyran-2-carboxylate
SMILESCCOC1=CC(=O)O[C@](C)(C(=O)OC)C1
InChIInChI=1S/C10H14O5/c1-4-14-7-5-8(11)15-10(2,6-7)9(12)13-3/h5H,4,6H2,1-3H3/t10-/m0/s1
InChIKeyOOBNDWYXDWXMJO-JTQLQIEISA-N
MW214.22 g/mol
LogP0.79
Rot. Bonds3

About methyl (2S)-4-ethoxy-2-methyl-6-oxo-3H-pyran-2-carboxylate

methyl (2S)-4-ethoxy-2-methyl-6-oxo-3H-pyran-2-carboxylate (PubChem CID 11413227) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is methyl (2S)-4-ethoxy-2-methyl-6-oxo-3H-pyran-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-ethoxy-2-methyl-6-oxo-3H-pyran-2-carboxylate
PubChem CID11413227
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Namemethyl (2S)-4-ethoxy-2-methyl-6-oxo-3H-pyran-2-carboxylate
SMILESCCOC1=CC(=O)O[C@](C)(C(=O)OC)C1
InChIInChI=1S/C10H14O5/c1-4-14-7-5-8(11)15-10(2,6-7)9(12)13-3/h5H,4,6H2,1-3H3/t10-/m0/s1
InChIKeyOOBNDWYXDWXMJO-JTQLQIEISA-N
XLogP0.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-ethoxy-2-methyl-6-oxo-3H-pyran-2-carboxylate?
The IUPAC name of methyl (2S)-4-ethoxy-2-methyl-6-oxo-3H-pyran-2-carboxylate (CID 11413227) is methyl (2S)-4-ethoxy-2-methyl-6-oxo-3H-pyran-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-ethoxy-2-methyl-6-oxo-3H-pyran-2-carboxylate?
The canonical SMILES for methyl (2S)-4-ethoxy-2-methyl-6-oxo-3H-pyran-2-carboxylate is CCOC1=CC(=O)O[C@](C)(C(=O)OC)C1.
What is the InChIKey of methyl (2S)-4-ethoxy-2-methyl-6-oxo-3H-pyran-2-carboxylate?
The InChIKey is OOBNDWYXDWXMJO-JTQLQIEISA-N. The full InChI is InChI=1S/C10H14O5/c1-4-14-7-5-8(11)15-10(2,6-7)9(12)13-3/h5H,4,6H2,1-3H3/t10-/m0/s1.
What are the key properties of methyl (2S)-4-ethoxy-2-methyl-6-oxo-3H-pyran-2-carboxylate?
methyl (2S)-4-ethoxy-2-methyl-6-oxo-3H-pyran-2-carboxylate has a molecular weight of 214.22 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-ethoxy-2-methyl-6-oxo-3H-pyran-2-carboxylate is sourced from PubChem (CID 11413227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).