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

C11H15BrO5 — CID 11415549

IUPACethyl (2S)-2-(bromomethyl)-4-ethoxy-6-oxo-3H-pyran-2-carboxylate
SMILESCCOC(=O)[C@]1(CBr)CC(OCC)=CC(=O)O1
InChIInChI=1S/C11H15BrO5/c1-3-15-8-5-9(13)17-11(6-8,7-12)10(14)16-4-2/h5H,3-4,6-7H2,1-2H3/t11-/m1/s1
InChIKeyKLWNUHNCOATLNX-LLVKDONJSA-N
MW307.14 g/mol
LogP1.55
Rot. Bonds5

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

ethyl (2S)-2-(bromomethyl)-4-ethoxy-6-oxo-3H-pyran-2-carboxylate (PubChem CID 11415549) has the molecular formula C11H15BrO5 and a molecular weight of 307.14 g/mol. Its IUPAC name is ethyl (2S)-2-(bromomethyl)-4-ethoxy-6-oxo-3H-pyran-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-2-(bromomethyl)-4-ethoxy-6-oxo-3H-pyran-2-carboxylate
PubChem CID11415549
Molecular FormulaC11H15BrO5
Molecular Weight307.14 g/mol
Exact Mass306.01
IUPAC Nameethyl (2S)-2-(bromomethyl)-4-ethoxy-6-oxo-3H-pyran-2-carboxylate
SMILESCCOC(=O)[C@]1(CBr)CC(OCC)=CC(=O)O1
InChIInChI=1S/C11H15BrO5/c1-3-15-8-5-9(13)17-11(6-8,7-12)10(14)16-4-2/h5H,3-4,6-7H2,1-2H3/t11-/m1/s1
InChIKeyKLWNUHNCOATLNX-LLVKDONJSA-N
XLogP1.55
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.14
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(bromomethyl)-4-ethoxy-6-oxo-3H-pyran-2-carboxylate?
The IUPAC name of ethyl (2S)-2-(bromomethyl)-4-ethoxy-6-oxo-3H-pyran-2-carboxylate (CID 11415549) is ethyl (2S)-2-(bromomethyl)-4-ethoxy-6-oxo-3H-pyran-2-carboxylate.
What is the SMILES notation for ethyl (2S)-2-(bromomethyl)-4-ethoxy-6-oxo-3H-pyran-2-carboxylate?
The canonical SMILES for ethyl (2S)-2-(bromomethyl)-4-ethoxy-6-oxo-3H-pyran-2-carboxylate is CCOC(=O)[C@]1(CBr)CC(OCC)=CC(=O)O1.
What is the InChIKey of ethyl (2S)-2-(bromomethyl)-4-ethoxy-6-oxo-3H-pyran-2-carboxylate?
The InChIKey is KLWNUHNCOATLNX-LLVKDONJSA-N. The full InChI is InChI=1S/C11H15BrO5/c1-3-15-8-5-9(13)17-11(6-8,7-12)10(14)16-4-2/h5H,3-4,6-7H2,1-2H3/t11-/m1/s1.
What are the key properties of ethyl (2S)-2-(bromomethyl)-4-ethoxy-6-oxo-3H-pyran-2-carboxylate?
ethyl (2S)-2-(bromomethyl)-4-ethoxy-6-oxo-3H-pyran-2-carboxylate has a molecular weight of 307.14 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(bromomethyl)-4-ethoxy-6-oxo-3H-pyran-2-carboxylate is sourced from PubChem (CID 11415549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).