ethyl (2S)-4-oxo-2,3-dihydropyran-2-carboxylate

C8H10O4 — CID 11041130

IUPACethyl (2S)-4-oxo-2,3-dihydropyran-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC(=O)C=CO1
InChIInChI=1S/C8H10O4/c1-2-11-8(10)7-5-6(9)3-4-12-7/h3-4,7H,2,5H2,1H3/t7-/m0/s1
InChIKeyIAAASNBKIHCSJH-ZETCQYMHSA-N
MW170.16 g/mol
LogP0.42
Rot. Bonds2

About ethyl (2S)-4-oxo-2,3-dihydropyran-2-carboxylate

ethyl (2S)-4-oxo-2,3-dihydropyran-2-carboxylate (PubChem CID 11041130) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is ethyl (2S)-4-oxo-2,3-dihydropyran-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-4-oxo-2,3-dihydropyran-2-carboxylate
PubChem CID11041130
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Nameethyl (2S)-4-oxo-2,3-dihydropyran-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC(=O)C=CO1
InChIInChI=1S/C8H10O4/c1-2-11-8(10)7-5-6(9)3-4-12-7/h3-4,7H,2,5H2,1H3/t7-/m0/s1
InChIKeyIAAASNBKIHCSJH-ZETCQYMHSA-N
XLogP0.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-oxo-2,3-dihydropyran-2-carboxylate?
The IUPAC name of ethyl (2S)-4-oxo-2,3-dihydropyran-2-carboxylate (CID 11041130) is ethyl (2S)-4-oxo-2,3-dihydropyran-2-carboxylate.
What is the SMILES notation for ethyl (2S)-4-oxo-2,3-dihydropyran-2-carboxylate?
The canonical SMILES for ethyl (2S)-4-oxo-2,3-dihydropyran-2-carboxylate is CCOC(=O)[C@@H]1CC(=O)C=CO1.
What is the InChIKey of ethyl (2S)-4-oxo-2,3-dihydropyran-2-carboxylate?
The InChIKey is IAAASNBKIHCSJH-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H10O4/c1-2-11-8(10)7-5-6(9)3-4-12-7/h3-4,7H,2,5H2,1H3/t7-/m0/s1.
What are the key properties of ethyl (2S)-4-oxo-2,3-dihydropyran-2-carboxylate?
ethyl (2S)-4-oxo-2,3-dihydropyran-2-carboxylate has a molecular weight of 170.16 g/mol, XLogP of 0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-oxo-2,3-dihydropyran-2-carboxylate is sourced from PubChem (CID 11041130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).