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

C10H12O6 — CID 54687841

IUPAC2-[(2S)-4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid
SMILESCCCC(=O)C1=C(O)[C@H](CC(=O)O)OC1=O
InChIInChI=1S/C10H12O6/c1-2-3-5(11)8-9(14)6(4-7(12)13)16-10(8)15/h6,14H,2-4H2,1H3,(H,12,13)/t6-/m0/s1
InChIKeyFTXHMBAGOBNRPN-LURJTMIESA-N
MW228.20 g/mol
LogP0.57
Rot. Bonds5

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

2-[(2S)-4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid (PubChem CID 54687841) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is 2-[(2S)-4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid
PubChem CID54687841
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Name2-[(2S)-4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid
SMILESCCCC(=O)C1=C(O)[C@H](CC(=O)O)OC1=O
InChIInChI=1S/C10H12O6/c1-2-3-5(11)8-9(14)6(4-7(12)13)16-10(8)15/h6,14H,2-4H2,1H3,(H,12,13)/t6-/m0/s1
InChIKeyFTXHMBAGOBNRPN-LURJTMIESA-N
XLogP0.57
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R)-3-Hexadecanoyl-4-hydroxy-5-(hydroxymethyl)furan-2(5H)-one
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
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
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
2-(4-hexanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)acetic acid
CID 54715093
(2R)-4-Methyl-5-oxo-2-propyl-2,5-dihydrofuran-3-carboxylic acid
CID 71360444
3-hydroxy-2-(hydroxymethyl)-4-tetradecanoyl-2H-furan-5-one
CID 23715863

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid (CID 54687841) is 2-[(2S)-4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid is CCCC(=O)C1=C(O)[C@H](CC(=O)O)OC1=O.
What is the InChIKey of 2-[(2S)-4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid?
The InChIKey is FTXHMBAGOBNRPN-LURJTMIESA-N. The full InChI is InChI=1S/C10H12O6/c1-2-3-5(11)8-9(14)6(4-7(12)13)16-10(8)15/h6,14H,2-4H2,1H3,(H,12,13)/t6-/m0/s1.
What are the key properties of 2-[(2S)-4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid?
2-[(2S)-4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid has a molecular weight of 228.20 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid is sourced from PubChem (CID 54687841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).