(2R)-4-acetyl-2-hexyl-3-hydroxy-2H-furan-5-one

C12H18O4 — CID 163034046

IUPAC(2R)-4-acetyl-2-hexyl-3-hydroxy-2H-furan-5-one
SMILESCCCCCC[C@H]1OC(=O)C(C(C)=O)=C1O
InChIInChI=1S/C12H18O4/c1-3-4-5-6-7-9-11(14)10(8(2)13)12(15)16-9/h9,14H,3-7H2,1-2H3/t9-/m1/s1
InChIKeyAVSUKYLMADAHPX-SECBINFHSA-N
MW226.27 g/mol
LogP2.28
Rot. Bonds6

About (2R)-4-acetyl-2-hexyl-3-hydroxy-2H-furan-5-one

(2R)-4-acetyl-2-hexyl-3-hydroxy-2H-furan-5-one (PubChem CID 163034046) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (2R)-4-acetyl-2-hexyl-3-hydroxy-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-4-acetyl-2-hexyl-3-hydroxy-2H-furan-5-one
PubChem CID163034046
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(2R)-4-acetyl-2-hexyl-3-hydroxy-2H-furan-5-one
SMILESCCCCCC[C@H]1OC(=O)C(C(C)=O)=C1O
InChIInChI=1S/C12H18O4/c1-3-4-5-6-7-9-11(14)10(8(2)13)12(15)16-9/h9,14H,3-7H2,1-2H3/t9-/m1/s1
InChIKeyAVSUKYLMADAHPX-SECBINFHSA-N
XLogP2.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

(R)-4-Hydroxy-5-(hydroxymethyl)-3-(1-oxohexadecyl)-2(5H)-furanone
CID 54678922
4-hexadecanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one
CID 54685915
(4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl acetate
CID 70240311
(2S)-2,5-Dihydro-3-hydroxy-5-oxo-4-(1-oxobutyl)-2-furanacetic acid
CID 54687841
4-hexadecanoyl-3-hydroxy-2-(hydroxymethyl)-2H-uran-5-one
CID 54690140
(2R)-4-hexadecanoyl-3-hydroxy-2-methyl-2H-furan-5-one
CID 54690056
[(9E,12E,15E)-octadeca-9,12,15-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
CID 54727407
[(9E,12E)-octadeca-9,12-dienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
CID 54727408
decyl (2R)-3-hydroxy-2-(2-nonoxy-2-oxoethyl)-5-oxo-2H-furan-4-carboxylate
CID 54727415
nonyl 2-[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetate
CID 54727419
tetradecyl (2R)-3-hydroxy-2-(2-methoxy-2-oxoethyl)-5-oxo-2H-furan-4-carboxylate
CID 54727420
methyl 2-[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetate
CID 54727421

Frequently Asked Questions

What is the IUPAC name of (2R)-4-acetyl-2-hexyl-3-hydroxy-2H-furan-5-one?
The IUPAC name of (2R)-4-acetyl-2-hexyl-3-hydroxy-2H-furan-5-one (CID 163034046) is (2R)-4-acetyl-2-hexyl-3-hydroxy-2H-furan-5-one.
What is the SMILES notation for (2R)-4-acetyl-2-hexyl-3-hydroxy-2H-furan-5-one?
The canonical SMILES for (2R)-4-acetyl-2-hexyl-3-hydroxy-2H-furan-5-one is CCCCCC[C@H]1OC(=O)C(C(C)=O)=C1O.
What is the InChIKey of (2R)-4-acetyl-2-hexyl-3-hydroxy-2H-furan-5-one?
The InChIKey is AVSUKYLMADAHPX-SECBINFHSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-4-5-6-7-9-11(14)10(8(2)13)12(15)16-9/h9,14H,3-7H2,1-2H3/t9-/m1/s1.
What are the key properties of (2R)-4-acetyl-2-hexyl-3-hydroxy-2H-furan-5-one?
(2R)-4-acetyl-2-hexyl-3-hydroxy-2H-furan-5-one has a molecular weight of 226.27 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-acetyl-2-hexyl-3-hydroxy-2H-furan-5-one is sourced from PubChem (CID 163034046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).