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

C11H16O5 — CID 102462432

IUPACmethyl (2S)-4-ethoxy-2-ethyl-6-oxo-3H-pyran-2-carboxylate
SMILESCCOC1=CC(=O)O[C@](CC)(C(=O)OC)C1
InChIInChI=1S/C11H16O5/c1-4-11(10(13)14-3)7-8(15-5-2)6-9(12)16-11/h6H,4-5,7H2,1-3H3/t11-/m0/s1
InChIKeyRTKGHLLXPWMLFU-NSHDSACASA-N
MW228.24 g/mol
LogP1.18
Rot. Bonds4

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

methyl (2S)-4-ethoxy-2-ethyl-6-oxo-3H-pyran-2-carboxylate (PubChem CID 102462432) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is methyl (2S)-4-ethoxy-2-ethyl-6-oxo-3H-pyran-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-ethoxy-2-ethyl-6-oxo-3H-pyran-2-carboxylate
PubChem CID102462432
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namemethyl (2S)-4-ethoxy-2-ethyl-6-oxo-3H-pyran-2-carboxylate
SMILESCCOC1=CC(=O)O[C@](CC)(C(=O)OC)C1
InChIInChI=1S/C11H16O5/c1-4-11(10(13)14-3)7-8(15-5-2)6-9(12)16-11/h6H,4-5,7H2,1-3H3/t11-/m0/s1
InChIKeyRTKGHLLXPWMLFU-NSHDSACASA-N
XLogP1.18
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.18
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-ethyl-6-oxo-3H-pyran-2-carboxylate?
The IUPAC name of methyl (2S)-4-ethoxy-2-ethyl-6-oxo-3H-pyran-2-carboxylate (CID 102462432) is methyl (2S)-4-ethoxy-2-ethyl-6-oxo-3H-pyran-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-ethoxy-2-ethyl-6-oxo-3H-pyran-2-carboxylate?
The canonical SMILES for methyl (2S)-4-ethoxy-2-ethyl-6-oxo-3H-pyran-2-carboxylate is CCOC1=CC(=O)O[C@](CC)(C(=O)OC)C1.
What is the InChIKey of methyl (2S)-4-ethoxy-2-ethyl-6-oxo-3H-pyran-2-carboxylate?
The InChIKey is RTKGHLLXPWMLFU-NSHDSACASA-N. The full InChI is InChI=1S/C11H16O5/c1-4-11(10(13)14-3)7-8(15-5-2)6-9(12)16-11/h6H,4-5,7H2,1-3H3/t11-/m0/s1.
What are the key properties of methyl (2S)-4-ethoxy-2-ethyl-6-oxo-3H-pyran-2-carboxylate?
methyl (2S)-4-ethoxy-2-ethyl-6-oxo-3H-pyran-2-carboxylate has a molecular weight of 228.24 g/mol, XLogP of 1.18, 4 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-ethyl-6-oxo-3H-pyran-2-carboxylate is sourced from PubChem (CID 102462432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).