(2S)-4-acetyl-2-hydroxy-2,5-dimethylfuran-3-one

C8H10O4 — CID 139156047

IUPAC(2S)-4-acetyl-2-hydroxy-2,5-dimethylfuran-3-one
SMILESCC(=O)C1=C(C)O[C@](C)(O)C1=O
InChIInChI=1S/C8H10O4/c1-4(9)6-5(2)12-8(3,11)7(6)10/h11H,1-3H3/t8-/m0/s1
InChIKeyVGQBDCMZZWGPNY-QMMMGPOBSA-N
MW170.16 g/mol
LogP0.16
Rot. Bonds1

About (2S)-4-acetyl-2-hydroxy-2,5-dimethylfuran-3-one

(2S)-4-acetyl-2-hydroxy-2,5-dimethylfuran-3-one (PubChem CID 139156047) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is (2S)-4-acetyl-2-hydroxy-2,5-dimethylfuran-3-one.

Molecular Properties

Compound Name(2S)-4-acetyl-2-hydroxy-2,5-dimethylfuran-3-one
PubChem CID139156047
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name(2S)-4-acetyl-2-hydroxy-2,5-dimethylfuran-3-one
SMILESCC(=O)C1=C(C)O[C@](C)(O)C1=O
InChIInChI=1S/C8H10O4/c1-4(9)6-5(2)12-8(3,11)7(6)10/h11H,1-3H3/t8-/m0/s1
InChIKeyVGQBDCMZZWGPNY-QMMMGPOBSA-N
XLogP0.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.16
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-2-hydroxy-2,5-dimethylfuran-3-one?
The IUPAC name of (2S)-4-acetyl-2-hydroxy-2,5-dimethylfuran-3-one (CID 139156047) is (2S)-4-acetyl-2-hydroxy-2,5-dimethylfuran-3-one.
What is the SMILES notation for (2S)-4-acetyl-2-hydroxy-2,5-dimethylfuran-3-one?
The canonical SMILES for (2S)-4-acetyl-2-hydroxy-2,5-dimethylfuran-3-one is CC(=O)C1=C(C)O[C@](C)(O)C1=O.
What is the InChIKey of (2S)-4-acetyl-2-hydroxy-2,5-dimethylfuran-3-one?
The InChIKey is VGQBDCMZZWGPNY-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H10O4/c1-4(9)6-5(2)12-8(3,11)7(6)10/h11H,1-3H3/t8-/m0/s1.
What are the key properties of (2S)-4-acetyl-2-hydroxy-2,5-dimethylfuran-3-one?
(2S)-4-acetyl-2-hydroxy-2,5-dimethylfuran-3-one has a molecular weight of 170.16 g/mol, XLogP of 0.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-acetyl-2-hydroxy-2,5-dimethylfuran-3-one is sourced from PubChem (CID 139156047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).