2-[(2S)-4-hexanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid

C12H16O6 — CID 54693539

IUPAC2-[(2S)-4-hexanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid
SMILESCCCCCC(=O)C1=C(O)[C@H](CC(=O)O)OC1=O
InChIInChI=1S/C12H16O6/c1-2-3-4-5-7(13)10-11(16)8(6-9(14)15)18-12(10)17/h8,16H,2-6H2,1H3,(H,14,15)/t8-/m0/s1
InChIKeyYZMZGKYVOIAWJS-QMMMGPOBSA-N
MW256.25 g/mol
LogP1.35
Rot. Bonds7

About 2-[(2S)-4-hexanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid

2-[(2S)-4-hexanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid (PubChem CID 54693539) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is 2-[(2S)-4-hexanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-4-hexanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid
PubChem CID54693539
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name2-[(2S)-4-hexanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid
SMILESCCCCCC(=O)C1=C(O)[C@H](CC(=O)O)OC1=O
InChIInChI=1S/C12H16O6/c1-2-3-4-5-7(13)10-11(16)8(6-9(14)15)18-12(10)17/h8,16H,2-6H2,1H3,(H,14,15)/t8-/m0/s1
InChIKeyYZMZGKYVOIAWJS-QMMMGPOBSA-N
XLogP1.35
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-hexanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-4-hexanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid (CID 54693539) is 2-[(2S)-4-hexanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-4-hexanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-4-hexanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid is CCCCCC(=O)C1=C(O)[C@H](CC(=O)O)OC1=O.
What is the InChIKey of 2-[(2S)-4-hexanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid?
The InChIKey is YZMZGKYVOIAWJS-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16O6/c1-2-3-4-5-7(13)10-11(16)8(6-9(14)15)18-12(10)17/h8,16H,2-6H2,1H3,(H,14,15)/t8-/m0/s1.
What are the key properties of 2-[(2S)-4-hexanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid?
2-[(2S)-4-hexanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid has a molecular weight of 256.25 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-hexanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid is sourced from PubChem (CID 54693539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).