oxolane-2,2,4-triol

C4H8O4 — CID 20742692

IUPACoxolane-2,2,4-triol
SMILESOC1COC(O)(O)C1
InChIInChI=1S/C4H8O4/c5-3-1-4(6,7)8-2-3/h3,5-7H,1-2H2
InChIKeyNKHLGJZLAIZVPY-UHFFFAOYSA-N
MW120.10 g/mol
LogP-1.59
Rot. Bonds

About oxolane-2,2,4-triol

oxolane-2,2,4-triol (PubChem CID 20742692) has the molecular formula C4H8O4 and a molecular weight of 120.10 g/mol. Its IUPAC name is oxolane-2,2,4-triol.

Molecular Properties

Compound Nameoxolane-2,2,4-triol
PubChem CID20742692
Molecular FormulaC4H8O4
Molecular Weight120.10 g/mol
Exact Mass120.04
IUPAC Nameoxolane-2,2,4-triol
SMILESOC1COC(O)(O)C1
InChIInChI=1S/C4H8O4/c5-3-1-4(6,7)8-2-3/h3,5-7H,1-2H2
InChIKeyNKHLGJZLAIZVPY-UHFFFAOYSA-N
XLogP-1.59
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.10
LogP ≤ 5-1.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxolane-2,2,4-triol?
The IUPAC name of oxolane-2,2,4-triol (CID 20742692) is oxolane-2,2,4-triol.
What is the SMILES notation for oxolane-2,2,4-triol?
The canonical SMILES for oxolane-2,2,4-triol is OC1COC(O)(O)C1.
What is the InChIKey of oxolane-2,2,4-triol?
The InChIKey is NKHLGJZLAIZVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O4/c5-3-1-4(6,7)8-2-3/h3,5-7H,1-2H2.
What are the key properties of oxolane-2,2,4-triol?
oxolane-2,2,4-triol has a molecular weight of 120.10 g/mol, XLogP of -1.59, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxolane-2,2,4-triol is sourced from PubChem (CID 20742692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).