4-[(2R)-3-hydroxy-2-methyl-5-oxo-2H-furan-4-yl]-4-oxobutanoic acid

C9H10O6 — CID 101289813

IUPAC4-[(2R)-3-hydroxy-2-methyl-5-oxo-2H-furan-4-yl]-4-oxobutanoic acid
SMILESC[C@H]1OC(=O)C(C(=O)CCC(=O)O)=C1O
InChIInChI=1S/C9H10O6/c1-4-8(13)7(9(14)15-4)5(10)2-3-6(11)12/h4,13H,2-3H2,1H3,(H,11,12)/t4-/m1/s1
InChIKeySXVVTLRDGNVGPG-SCSAIBSYSA-N
MW214.17 g/mol
LogP0.18
Rot. Bonds4

About 4-[(2R)-3-hydroxy-2-methyl-5-oxo-2H-furan-4-yl]-4-oxobutanoic acid

4-[(2R)-3-hydroxy-2-methyl-5-oxo-2H-furan-4-yl]-4-oxobutanoic acid (PubChem CID 101289813) has the molecular formula C9H10O6 and a molecular weight of 214.17 g/mol. Its IUPAC name is 4-[(2R)-3-hydroxy-2-methyl-5-oxo-2H-furan-4-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2R)-3-hydroxy-2-methyl-5-oxo-2H-furan-4-yl]-4-oxobutanoic acid
PubChem CID101289813
Molecular FormulaC9H10O6
Molecular Weight214.17 g/mol
Exact Mass214.05
IUPAC Name4-[(2R)-3-hydroxy-2-methyl-5-oxo-2H-furan-4-yl]-4-oxobutanoic acid
SMILESC[C@H]1OC(=O)C(C(=O)CCC(=O)O)=C1O
InChIInChI=1S/C9H10O6/c1-4-8(13)7(9(14)15-4)5(10)2-3-6(11)12/h4,13H,2-3H2,1H3,(H,11,12)/t4-/m1/s1
InChIKeySXVVTLRDGNVGPG-SCSAIBSYSA-N
XLogP0.18
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.17
LogP ≤ 50.18
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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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-3-hydroxy-2-methyl-5-oxo-2H-furan-4-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(2R)-3-hydroxy-2-methyl-5-oxo-2H-furan-4-yl]-4-oxobutanoic acid (CID 101289813) is 4-[(2R)-3-hydroxy-2-methyl-5-oxo-2H-furan-4-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2R)-3-hydroxy-2-methyl-5-oxo-2H-furan-4-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2R)-3-hydroxy-2-methyl-5-oxo-2H-furan-4-yl]-4-oxobutanoic acid is C[C@H]1OC(=O)C(C(=O)CCC(=O)O)=C1O.
What is the InChIKey of 4-[(2R)-3-hydroxy-2-methyl-5-oxo-2H-furan-4-yl]-4-oxobutanoic acid?
The InChIKey is SXVVTLRDGNVGPG-SCSAIBSYSA-N. The full InChI is InChI=1S/C9H10O6/c1-4-8(13)7(9(14)15-4)5(10)2-3-6(11)12/h4,13H,2-3H2,1H3,(H,11,12)/t4-/m1/s1.
What are the key properties of 4-[(2R)-3-hydroxy-2-methyl-5-oxo-2H-furan-4-yl]-4-oxobutanoic acid?
4-[(2R)-3-hydroxy-2-methyl-5-oxo-2H-furan-4-yl]-4-oxobutanoic acid has a molecular weight of 214.17 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-3-hydroxy-2-methyl-5-oxo-2H-furan-4-yl]-4-oxobutanoic acid is sourced from PubChem (CID 101289813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).