ethyl (2S)-4-hydroxy-2-methyl-5-oxofuran-2-carboxylate

C8H10O5 — CID 11586411

IUPACethyl (2S)-4-hydroxy-2-methyl-5-oxofuran-2-carboxylate
SMILESCCOC(=O)[C@]1(C)C=C(O)C(=O)O1
InChIInChI=1S/C8H10O5/c1-3-12-7(11)8(2)4-5(9)6(10)13-8/h4,9H,3H2,1-2H3/t8-/m0/s1
InChIKeyNGQUIYYJMUKZKK-QMMMGPOBSA-N
MW186.16 g/mol
LogP0.31
Rot. Bonds2

About ethyl (2S)-4-hydroxy-2-methyl-5-oxofuran-2-carboxylate

ethyl (2S)-4-hydroxy-2-methyl-5-oxofuran-2-carboxylate (PubChem CID 11586411) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is ethyl (2S)-4-hydroxy-2-methyl-5-oxofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-4-hydroxy-2-methyl-5-oxofuran-2-carboxylate
PubChem CID11586411
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Nameethyl (2S)-4-hydroxy-2-methyl-5-oxofuran-2-carboxylate
SMILESCCOC(=O)[C@]1(C)C=C(O)C(=O)O1
InChIInChI=1S/C8H10O5/c1-3-12-7(11)8(2)4-5(9)6(10)13-8/h4,9H,3H2,1-2H3/t8-/m0/s1
InChIKeyNGQUIYYJMUKZKK-QMMMGPOBSA-N
XLogP0.31
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-hydroxy-2-methyl-5-oxofuran-2-carboxylate?
The IUPAC name of ethyl (2S)-4-hydroxy-2-methyl-5-oxofuran-2-carboxylate (CID 11586411) is ethyl (2S)-4-hydroxy-2-methyl-5-oxofuran-2-carboxylate.
What is the SMILES notation for ethyl (2S)-4-hydroxy-2-methyl-5-oxofuran-2-carboxylate?
The canonical SMILES for ethyl (2S)-4-hydroxy-2-methyl-5-oxofuran-2-carboxylate is CCOC(=O)[C@]1(C)C=C(O)C(=O)O1.
What is the InChIKey of ethyl (2S)-4-hydroxy-2-methyl-5-oxofuran-2-carboxylate?
The InChIKey is NGQUIYYJMUKZKK-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H10O5/c1-3-12-7(11)8(2)4-5(9)6(10)13-8/h4,9H,3H2,1-2H3/t8-/m0/s1.
What are the key properties of ethyl (2S)-4-hydroxy-2-methyl-5-oxofuran-2-carboxylate?
ethyl (2S)-4-hydroxy-2-methyl-5-oxofuran-2-carboxylate has a molecular weight of 186.16 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-hydroxy-2-methyl-5-oxofuran-2-carboxylate is sourced from PubChem (CID 11586411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).