(2S)-4-acetyl-3-hydroxy-2-methyl-2H-furan-5-one

C7H8O4 — CID 54684874

IUPAC(2S)-4-acetyl-3-hydroxy-2-methyl-2H-furan-5-one
SMILESCC(=O)C1=C(O)[C@H](C)OC1=O
InChIInChI=1S/C7H8O4/c1-3(8)5-6(9)4(2)11-7(5)10/h4,9H,1-2H3/t4-/m0/s1
InChIKeyHJJHWNABQYBIGG-BYPYZUCNSA-N
MW156.14 g/mol
LogP0.33
Rot. Bonds1

About (2S)-4-acetyl-3-hydroxy-2-methyl-2H-furan-5-one

(2S)-4-acetyl-3-hydroxy-2-methyl-2H-furan-5-one (PubChem CID 54684874) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is (2S)-4-acetyl-3-hydroxy-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-acetyl-3-hydroxy-2-methyl-2H-furan-5-one
PubChem CID54684874
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name(2S)-4-acetyl-3-hydroxy-2-methyl-2H-furan-5-one
SMILESCC(=O)C1=C(O)[C@H](C)OC1=O
InChIInChI=1S/C7H8O4/c1-3(8)5-6(9)4(2)11-7(5)10/h4,9H,1-2H3/t4-/m0/s1
InChIKeyHJJHWNABQYBIGG-BYPYZUCNSA-N
XLogP0.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-acetyl-3-hydroxy-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-acetyl-3-hydroxy-2-methyl-2H-furan-5-one (CID 54684874) is (2S)-4-acetyl-3-hydroxy-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-acetyl-3-hydroxy-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-acetyl-3-hydroxy-2-methyl-2H-furan-5-one is CC(=O)C1=C(O)[C@H](C)OC1=O.
What is the InChIKey of (2S)-4-acetyl-3-hydroxy-2-methyl-2H-furan-5-one?
The InChIKey is HJJHWNABQYBIGG-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H8O4/c1-3(8)5-6(9)4(2)11-7(5)10/h4,9H,1-2H3/t4-/m0/s1.
What are the key properties of (2S)-4-acetyl-3-hydroxy-2-methyl-2H-furan-5-one?
(2S)-4-acetyl-3-hydroxy-2-methyl-2H-furan-5-one has a molecular weight of 156.14 g/mol, XLogP of 0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-acetyl-3-hydroxy-2-methyl-2H-furan-5-one is sourced from PubChem (CID 54684874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).