ethyl (2S,3R)-3-acetyloxy-2-methyl-4-oxo-3H-pyran-2-carboxylate

C11H14O6 — CID 11436437

IUPACethyl (2S,3R)-3-acetyloxy-2-methyl-4-oxo-3H-pyran-2-carboxylate
SMILESCCOC(=O)[C@@]1(C)OC=CC(=O)[C@@H]1OC(C)=O
InChIInChI=1S/C11H14O6/c1-4-15-10(14)11(3)9(17-7(2)12)8(13)5-6-16-11/h5-6,9H,4H2,1-3H3/t9-,11-/m0/s1
InChIKeyXSDRLQDKUVJVCL-ONGXEEELSA-N
MW242.23 g/mol
LogP0.35
Rot. Bonds3

About ethyl (2S,3R)-3-acetyloxy-2-methyl-4-oxo-3H-pyran-2-carboxylate

ethyl (2S,3R)-3-acetyloxy-2-methyl-4-oxo-3H-pyran-2-carboxylate (PubChem CID 11436437) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is ethyl (2S,3R)-3-acetyloxy-2-methyl-4-oxo-3H-pyran-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-acetyloxy-2-methyl-4-oxo-3H-pyran-2-carboxylate
PubChem CID11436437
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Nameethyl (2S,3R)-3-acetyloxy-2-methyl-4-oxo-3H-pyran-2-carboxylate
SMILESCCOC(=O)[C@@]1(C)OC=CC(=O)[C@@H]1OC(C)=O
InChIInChI=1S/C11H14O6/c1-4-15-10(14)11(3)9(17-7(2)12)8(13)5-6-16-11/h5-6,9H,4H2,1-3H3/t9-,11-/m0/s1
InChIKeyXSDRLQDKUVJVCL-ONGXEEELSA-N
XLogP0.35
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-acetyloxy-2-methyl-4-oxo-3H-pyran-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-3-acetyloxy-2-methyl-4-oxo-3H-pyran-2-carboxylate (CID 11436437) is ethyl (2S,3R)-3-acetyloxy-2-methyl-4-oxo-3H-pyran-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-3-acetyloxy-2-methyl-4-oxo-3H-pyran-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-3-acetyloxy-2-methyl-4-oxo-3H-pyran-2-carboxylate is CCOC(=O)[C@@]1(C)OC=CC(=O)[C@@H]1OC(C)=O.
What is the InChIKey of ethyl (2S,3R)-3-acetyloxy-2-methyl-4-oxo-3H-pyran-2-carboxylate?
The InChIKey is XSDRLQDKUVJVCL-ONGXEEELSA-N. The full InChI is InChI=1S/C11H14O6/c1-4-15-10(14)11(3)9(17-7(2)12)8(13)5-6-16-11/h5-6,9H,4H2,1-3H3/t9-,11-/m0/s1.
What are the key properties of ethyl (2S,3R)-3-acetyloxy-2-methyl-4-oxo-3H-pyran-2-carboxylate?
ethyl (2S,3R)-3-acetyloxy-2-methyl-4-oxo-3H-pyran-2-carboxylate has a molecular weight of 242.23 g/mol, XLogP of 0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-acetyloxy-2-methyl-4-oxo-3H-pyran-2-carboxylate is sourced from PubChem (CID 11436437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).