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

C8H8O6 — CID 101083387

IUPAC2-[(2R)-4-acetyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid
SMILESCC(=O)C1=C(O)[C@@H](CC(=O)O)OC1=O
InChIInChI=1S/C8H8O6/c1-3(9)6-7(12)4(2-5(10)11)14-8(6)13/h4,12H,2H2,1H3,(H,10,11)/t4-/m1/s1
InChIKeyPNQBDYROVQNTCU-SCSAIBSYSA-N
MW200.15 g/mol
LogP-0.21
Rot. Bonds3

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

2-[(2R)-4-acetyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid (PubChem CID 101083387) has the molecular formula C8H8O6 and a molecular weight of 200.15 g/mol. Its IUPAC name is 2-[(2R)-4-acetyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R)-4-acetyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid
PubChem CID101083387
Molecular FormulaC8H8O6
Molecular Weight200.15 g/mol
Exact Mass200.03
IUPAC Name2-[(2R)-4-acetyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid
SMILESCC(=O)C1=C(O)[C@@H](CC(=O)O)OC1=O
InChIInChI=1S/C8H8O6/c1-3(9)6-7(12)4(2-5(10)11)14-8(6)13/h4,12H,2H2,1H3,(H,10,11)/t4-/m1/s1
InChIKeyPNQBDYROVQNTCU-SCSAIBSYSA-N
XLogP-0.21
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 5-0.21
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 2-[(2R)-4-acetyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid?
The IUPAC name of 2-[(2R)-4-acetyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid (CID 101083387) is 2-[(2R)-4-acetyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R)-4-acetyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid?
The canonical SMILES for 2-[(2R)-4-acetyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid is CC(=O)C1=C(O)[C@@H](CC(=O)O)OC1=O.
What is the InChIKey of 2-[(2R)-4-acetyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid?
The InChIKey is PNQBDYROVQNTCU-SCSAIBSYSA-N. The full InChI is InChI=1S/C8H8O6/c1-3(9)6-7(12)4(2-5(10)11)14-8(6)13/h4,12H,2H2,1H3,(H,10,11)/t4-/m1/s1.
What are the key properties of 2-[(2R)-4-acetyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid?
2-[(2R)-4-acetyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid has a molecular weight of 200.15 g/mol, XLogP of -0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-acetyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid is sourced from PubChem (CID 101083387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).