3-methoxydioxiran-3-ol

C2H4O4 — CID 87359266

IUPAC3-methoxydioxiran-3-ol
SMILESCOC1(O)OO1
InChIInChI=1S/C2H4O4/c1-4-2(3)5-6-2/h3H,1H3
InChIKeyNNPGKYBGSLBIHU-UHFFFAOYSA-N
MW92.05 g/mol
LogP-0.80
Rot. Bonds1

About 3-methoxydioxiran-3-ol

3-methoxydioxiran-3-ol (PubChem CID 87359266) has the molecular formula C2H4O4 and a molecular weight of 92.05 g/mol. Its IUPAC name is 3-methoxydioxiran-3-ol.

Molecular Properties

Compound Name3-methoxydioxiran-3-ol
PubChem CID87359266
Molecular FormulaC2H4O4
Molecular Weight92.05 g/mol
Exact Mass92.01
IUPAC Name3-methoxydioxiran-3-ol
SMILESCOC1(O)OO1
InChIInChI=1S/C2H4O4/c1-4-2(3)5-6-2/h3H,1H3
InChIKeyNNPGKYBGSLBIHU-UHFFFAOYSA-N
XLogP-0.80
TPSA54.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50092.05
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxydioxiran-3-ol?
The IUPAC name of 3-methoxydioxiran-3-ol (CID 87359266) is 3-methoxydioxiran-3-ol.
What is the SMILES notation for 3-methoxydioxiran-3-ol?
The canonical SMILES for 3-methoxydioxiran-3-ol is COC1(O)OO1.
What is the InChIKey of 3-methoxydioxiran-3-ol?
The InChIKey is NNPGKYBGSLBIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4O4/c1-4-2(3)5-6-2/h3H,1H3.
What are the key properties of 3-methoxydioxiran-3-ol?
3-methoxydioxiran-3-ol has a molecular weight of 92.05 g/mol, XLogP of -0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxydioxiran-3-ol is sourced from PubChem (CID 87359266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).