pyran-2,2-diol

C5H6O3 — CID 22345870

IUPACpyran-2,2-diol
SMILESOC1(O)C=CC=CO1
InChIInChI=1S/C5H6O3/c6-5(7)3-1-2-4-8-5/h1-4,6-7H
InChIKeyTUKUELJOQTUTJA-UHFFFAOYSA-N
MW114.10 g/mol
LogP-0.28
Rot. Bonds

About pyran-2,2-diol

pyran-2,2-diol (PubChem CID 22345870) has the molecular formula C5H6O3 and a molecular weight of 114.10 g/mol. Its IUPAC name is pyran-2,2-diol.

Molecular Properties

Compound Namepyran-2,2-diol
PubChem CID22345870
Molecular FormulaC5H6O3
Molecular Weight114.10 g/mol
Exact Mass114.03
IUPAC Namepyran-2,2-diol
SMILESOC1(O)C=CC=CO1
InChIInChI=1S/C5H6O3/c6-5(7)3-1-2-4-8-5/h1-4,6-7H
InChIKeyTUKUELJOQTUTJA-UHFFFAOYSA-N
XLogP-0.28
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.10
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 pyran-2,2-diol?
The IUPAC name of pyran-2,2-diol (CID 22345870) is pyran-2,2-diol.
What is the SMILES notation for pyran-2,2-diol?
The canonical SMILES for pyran-2,2-diol is OC1(O)C=CC=CO1.
What is the InChIKey of pyran-2,2-diol?
The InChIKey is TUKUELJOQTUTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3/c6-5(7)3-1-2-4-8-5/h1-4,6-7H.
What are the key properties of pyran-2,2-diol?
pyran-2,2-diol has a molecular weight of 114.10 g/mol, XLogP of -0.28, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyran-2,2-diol is sourced from PubChem (CID 22345870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).