(2R)-3-hydroxy-2-[(1S)-1-hydroxy-2-oxonioethyl]-5-oxo-2H-furan-4-olate;2-(trimethylazaniumyl)acetate

C11H19NO8 — CID 170843947

IUPAC(2R)-3-hydroxy-2-[(1S)-1-hydroxy-2-oxonioethyl]-5-oxo-2H-furan-4-olate;2-(trimethylazaniumyl)acetate
SMILESC[N+](C)(C)CC(=O)[O-].O=C1O[C@H]([C@@H](O)C[OH2+])C(O)=C1[O-]
InChIInChI=1S/C6H8O6.C5H11NO2/c7-1-2(8)5-3(9)4(10)6(11)12-5;1-6(2,3)4-5(7)8/h2,5,7-10H,1H2;4H2,1-3H3/t2-,5+;/m0./s1
InChIKeyGFEOHZQDQDLTSZ-RXSVEWSESA-N
MW293.27 g/mol
LogP-4.43
Rot. Bonds4

About (2R)-3-hydroxy-2-[(1S)-1-hydroxy-2-oxonioethyl]-5-oxo-2H-furan-4-olate;2-(trimethylazaniumyl)acetate

(2R)-3-hydroxy-2-[(1S)-1-hydroxy-2-oxonioethyl]-5-oxo-2H-furan-4-olate;2-(trimethylazaniumyl)acetate (PubChem CID 170843947) has the molecular formula C11H19NO8 and a molecular weight of 293.27 g/mol. Its IUPAC name is (2R)-3-hydroxy-2-[(1S)-1-hydroxy-2-oxonioethyl]-5-oxo-2H-furan-4-olate;2-(trimethylazaniumyl)acetate.

Molecular Properties

Compound Name(2R)-3-hydroxy-2-[(1S)-1-hydroxy-2-oxonioethyl]-5-oxo-2H-furan-4-olate;2-(trimethylazaniumyl)acetate
PubChem CID170843947
Molecular FormulaC11H19NO8
Molecular Weight293.27 g/mol
Exact Mass293.11
IUPAC Name(2R)-3-hydroxy-2-[(1S)-1-hydroxy-2-oxonioethyl]-5-oxo-2H-furan-4-olate;2-(trimethylazaniumyl)acetate
SMILESC[N+](C)(C)CC(=O)[O-].O=C1O[C@H]([C@@H](O)C[OH2+])C(O)=C1[O-]
InChIInChI=1S/C6H8O6.C5H11NO2/c7-1-2(8)5-3(9)4(10)6(11)12-5;1-6(2,3)4-5(7)8/h2,5,7-10H,1H2;4H2,1-3H3/t2-,5+;/m0./s1
InChIKeyGFEOHZQDQDLTSZ-RXSVEWSESA-N
XLogP-4.43
TPSA152.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 5-4.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-hydroxy-2-[(1S)-1-hydroxy-2-oxonioethyl]-5-oxo-2H-furan-4-olate;2-(trimethylazaniumyl)acetate?
The IUPAC name of (2R)-3-hydroxy-2-[(1S)-1-hydroxy-2-oxonioethyl]-5-oxo-2H-furan-4-olate;2-(trimethylazaniumyl)acetate (CID 170843947) is (2R)-3-hydroxy-2-[(1S)-1-hydroxy-2-oxonioethyl]-5-oxo-2H-furan-4-olate;2-(trimethylazaniumyl)acetate.
What is the SMILES notation for (2R)-3-hydroxy-2-[(1S)-1-hydroxy-2-oxonioethyl]-5-oxo-2H-furan-4-olate;2-(trimethylazaniumyl)acetate?
The canonical SMILES for (2R)-3-hydroxy-2-[(1S)-1-hydroxy-2-oxonioethyl]-5-oxo-2H-furan-4-olate;2-(trimethylazaniumyl)acetate is C[N+](C)(C)CC(=O)[O-].O=C1O[C@H]([C@@H](O)C[OH2+])C(O)=C1[O-].
What is the InChIKey of (2R)-3-hydroxy-2-[(1S)-1-hydroxy-2-oxonioethyl]-5-oxo-2H-furan-4-olate;2-(trimethylazaniumyl)acetate?
The InChIKey is GFEOHZQDQDLTSZ-RXSVEWSESA-N. The full InChI is InChI=1S/C6H8O6.C5H11NO2/c7-1-2(8)5-3(9)4(10)6(11)12-5;1-6(2,3)4-5(7)8/h2,5,7-10H,1H2;4H2,1-3H3/t2-,5+;/m0./s1.
What are the key properties of (2R)-3-hydroxy-2-[(1S)-1-hydroxy-2-oxonioethyl]-5-oxo-2H-furan-4-olate;2-(trimethylazaniumyl)acetate?
(2R)-3-hydroxy-2-[(1S)-1-hydroxy-2-oxonioethyl]-5-oxo-2H-furan-4-olate;2-(trimethylazaniumyl)acetate has a molecular weight of 293.27 g/mol, XLogP of -4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-hydroxy-2-[(1S)-1-hydroxy-2-oxonioethyl]-5-oxo-2H-furan-4-olate;2-(trimethylazaniumyl)acetate is sourced from PubChem (CID 170843947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).