5-(2-aminooxy-1-hydroxyethyl)oxolane-2,3,4-trione

C6H7NO6 — CID 123765644

IUPAC5-(2-aminooxy-1-hydroxyethyl)oxolane-2,3,4-trione
SMILESNOCC(O)C1OC(=O)C(=O)C1=O
InChIInChI=1S/C6H7NO6/c7-12-1-2(8)5-3(9)4(10)6(11)13-5/h2,5,8H,1,7H2
InChIKeyDXWAPPKLWOLZOI-UHFFFAOYSA-N
MW189.12 g/mol
LogP-2.70
Rot. Bonds3

About 5-(2-aminooxy-1-hydroxyethyl)oxolane-2,3,4-trione

5-(2-aminooxy-1-hydroxyethyl)oxolane-2,3,4-trione (PubChem CID 123765644) has the molecular formula C6H7NO6 and a molecular weight of 189.12 g/mol. Its IUPAC name is 5-(2-aminooxy-1-hydroxyethyl)oxolane-2,3,4-trione.

Molecular Properties

Compound Name5-(2-aminooxy-1-hydroxyethyl)oxolane-2,3,4-trione
PubChem CID123765644
Molecular FormulaC6H7NO6
Molecular Weight189.12 g/mol
Exact Mass189.03
IUPAC Name5-(2-aminooxy-1-hydroxyethyl)oxolane-2,3,4-trione
SMILESNOCC(O)C1OC(=O)C(=O)C1=O
InChIInChI=1S/C6H7NO6/c7-12-1-2(8)5-3(9)4(10)6(11)13-5/h2,5,8H,1,7H2
InChIKeyDXWAPPKLWOLZOI-UHFFFAOYSA-N
XLogP-2.70
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.12
LogP ≤ 5-2.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5R)-5-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]oxolane-2,3,4-trione
CID 90305836
(5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-trione;dihydrate
CID 90117374
(5R)-5-[(1S)-2-hydroxy-1-methoxyethyl]oxolane-2,3,4-trione
CID 89347160
[2-hydroxy-2-(3-hydroxy-4-methoxy-5-oxo-2H-furan-2-yl)ethyl] acetate
CID 54732327
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] propanoate
CID 71656699
bis[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dodecanedioate
CID 54750751
(5R)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxyiminooxolane-2,3-dione
CID 174087762
[2-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] formate
CID 23538080
[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] butanoate
CID 54751650
2-aminooxy-1-cyclopropylethanol
CID 22286083
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dioxooxolan-2-ylidene]-oxidooxidanium
CID 141418422
2-[1-hydroxy-2-(oxomethoxy)ethyl]-3,4-dimethyl-2H-furan-5-one;yttrium(3+)
CID 23538079

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminooxy-1-hydroxyethyl)oxolane-2,3,4-trione?
The IUPAC name of 5-(2-aminooxy-1-hydroxyethyl)oxolane-2,3,4-trione (CID 123765644) is 5-(2-aminooxy-1-hydroxyethyl)oxolane-2,3,4-trione.
What is the SMILES notation for 5-(2-aminooxy-1-hydroxyethyl)oxolane-2,3,4-trione?
The canonical SMILES for 5-(2-aminooxy-1-hydroxyethyl)oxolane-2,3,4-trione is NOCC(O)C1OC(=O)C(=O)C1=O.
What is the InChIKey of 5-(2-aminooxy-1-hydroxyethyl)oxolane-2,3,4-trione?
The InChIKey is DXWAPPKLWOLZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO6/c7-12-1-2(8)5-3(9)4(10)6(11)13-5/h2,5,8H,1,7H2.
What are the key properties of 5-(2-aminooxy-1-hydroxyethyl)oxolane-2,3,4-trione?
5-(2-aminooxy-1-hydroxyethyl)oxolane-2,3,4-trione has a molecular weight of 189.12 g/mol, XLogP of -2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminooxy-1-hydroxyethyl)oxolane-2,3,4-trione is sourced from PubChem (CID 123765644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).