5-(1,2-dihydroxyethyl)oxolane-2,3,4-trione

C6H6O6 — CID 835

IUPAC5-(1,2-dihydroxyethyl)oxolane-2,3,4-trione
SMILESO=C1OC(C(O)CO)C(=O)C1=O
InChIInChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2
InChIKeySBJKKFFYIZUCET-UHFFFAOYSA-N
MW174.11 g/mol
LogP-2.60
Rot. Bonds2

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

5-(1,2-dihydroxyethyl)oxolane-2,3,4-trione (PubChem CID 835) has the molecular formula C6H6O6 and a molecular weight of 174.11 g/mol. Its IUPAC name is 5-(1,2-dihydroxyethyl)oxolane-2,3,4-trione.

Molecular Properties

Compound Name5-(1,2-dihydroxyethyl)oxolane-2,3,4-trione
PubChem CID835
Molecular FormulaC6H6O6
Molecular Weight174.11 g/mol
Exact Mass174.02
IUPAC Name5-(1,2-dihydroxyethyl)oxolane-2,3,4-trione
SMILESO=C1OC(C(O)CO)C(=O)C1=O
InChIInChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2
InChIKeySBJKKFFYIZUCET-UHFFFAOYSA-N
XLogP-2.60
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.11
LogP ≤ 5-2.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,2-dihydroxyethyl)oxolane-2,3,4-trione?
The IUPAC name of 5-(1,2-dihydroxyethyl)oxolane-2,3,4-trione (CID 835) is 5-(1,2-dihydroxyethyl)oxolane-2,3,4-trione.
What is the SMILES notation for 5-(1,2-dihydroxyethyl)oxolane-2,3,4-trione?
The canonical SMILES for 5-(1,2-dihydroxyethyl)oxolane-2,3,4-trione is O=C1OC(C(O)CO)C(=O)C1=O.
What is the InChIKey of 5-(1,2-dihydroxyethyl)oxolane-2,3,4-trione?
The InChIKey is SBJKKFFYIZUCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2.
What are the key properties of 5-(1,2-dihydroxyethyl)oxolane-2,3,4-trione?
5-(1,2-dihydroxyethyl)oxolane-2,3,4-trione has a molecular weight of 174.11 g/mol, XLogP of -2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2-dihydroxyethyl)oxolane-2,3,4-trione is sourced from PubChem (CID 835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).