6-(hydroxymethyl)-4-oxopyran-3-olate

C6H5O4- — CID 25202640

IUPAC6-(hydroxymethyl)-4-oxopyran-3-olate
SMILESO=c1cc(CO)occ1[O-]
InChIInChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2/p-1
InChIKeyBEJNERDRQOWKJM-UHFFFAOYSA-M
MW141.10 g/mol
LogP-0.79
Rot. Bonds1

About 6-(hydroxymethyl)-4-oxopyran-3-olate

6-(hydroxymethyl)-4-oxopyran-3-olate (PubChem CID 25202640) has the molecular formula C6H5O4- and a molecular weight of 141.10 g/mol. Its IUPAC name is 6-(hydroxymethyl)-4-oxopyran-3-olate.

Molecular Properties

Compound Name6-(hydroxymethyl)-4-oxopyran-3-olate
PubChem CID25202640
Molecular FormulaC6H5O4-
Molecular Weight141.10 g/mol
Exact Mass141.02
IUPAC Name6-(hydroxymethyl)-4-oxopyran-3-olate
SMILESO=c1cc(CO)occ1[O-]
InChIInChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2/p-1
InChIKeyBEJNERDRQOWKJM-UHFFFAOYSA-M
XLogP-0.79
TPSA73.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.10
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-4-oxopyran-3-olate?
The IUPAC name of 6-(hydroxymethyl)-4-oxopyran-3-olate (CID 25202640) is 6-(hydroxymethyl)-4-oxopyran-3-olate.
What is the SMILES notation for 6-(hydroxymethyl)-4-oxopyran-3-olate?
The canonical SMILES for 6-(hydroxymethyl)-4-oxopyran-3-olate is O=c1cc(CO)occ1[O-].
What is the InChIKey of 6-(hydroxymethyl)-4-oxopyran-3-olate?
The InChIKey is BEJNERDRQOWKJM-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2/p-1.
What are the key properties of 6-(hydroxymethyl)-4-oxopyran-3-olate?
6-(hydroxymethyl)-4-oxopyran-3-olate has a molecular weight of 141.10 g/mol, XLogP of -0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-4-oxopyran-3-olate is sourced from PubChem (CID 25202640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).