sodium;(5-hydroxy-4-oxopyran-2-yl)methanolate;hydrate

C6H7NaO5 — CID 91658936

IUPACsodium;(5-hydroxy-4-oxopyran-2-yl)methanolate;hydrate
SMILESO.O=c1cc(C[O-])occ1O.[Na+]
InChIInChI=1S/C6H5O4.Na.H2O/c7-2-4-1-5(8)6(9)3-10-4;;/h1,3,9H,2H2;;1H2/q-1;+1;
InChIKeyBENOTXBUMHIXTM-UHFFFAOYSA-N
MW182.11 g/mol
LogP-4.61
Rot. Bonds1

About sodium;(5-hydroxy-4-oxopyran-2-yl)methanolate;hydrate

sodium;(5-hydroxy-4-oxopyran-2-yl)methanolate;hydrate (PubChem CID 91658936) has the molecular formula C6H7NaO5 and a molecular weight of 182.11 g/mol. Its IUPAC name is sodium;(5-hydroxy-4-oxopyran-2-yl)methanolate;hydrate.

Molecular Properties

Compound Namesodium;(5-hydroxy-4-oxopyran-2-yl)methanolate;hydrate
PubChem CID91658936
Molecular FormulaC6H7NaO5
Molecular Weight182.11 g/mol
Exact Mass182.02
IUPAC Namesodium;(5-hydroxy-4-oxopyran-2-yl)methanolate;hydrate
SMILESO.O=c1cc(C[O-])occ1O.[Na+]
InChIInChI=1S/C6H5O4.Na.H2O/c7-2-4-1-5(8)6(9)3-10-4;;/h1,3,9H,2H2;;1H2/q-1;+1;
InChIKeyBENOTXBUMHIXTM-UHFFFAOYSA-N
XLogP-4.61
TPSA105.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.11
LogP ≤ 5-4.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium;(5-hydroxy-4-oxopyran-2-yl)methanolate;hydrate?
The IUPAC name of sodium;(5-hydroxy-4-oxopyran-2-yl)methanolate;hydrate (CID 91658936) is sodium;(5-hydroxy-4-oxopyran-2-yl)methanolate;hydrate.
What is the SMILES notation for sodium;(5-hydroxy-4-oxopyran-2-yl)methanolate;hydrate?
The canonical SMILES for sodium;(5-hydroxy-4-oxopyran-2-yl)methanolate;hydrate is O.O=c1cc(C[O-])occ1O.[Na+].
What is the InChIKey of sodium;(5-hydroxy-4-oxopyran-2-yl)methanolate;hydrate?
The InChIKey is BENOTXBUMHIXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5O4.Na.H2O/c7-2-4-1-5(8)6(9)3-10-4;;/h1,3,9H,2H2;;1H2/q-1;+1;.
What are the key properties of sodium;(5-hydroxy-4-oxopyran-2-yl)methanolate;hydrate?
sodium;(5-hydroxy-4-oxopyran-2-yl)methanolate;hydrate has a molecular weight of 182.11 g/mol, XLogP of -4.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(5-hydroxy-4-oxopyran-2-yl)methanolate;hydrate is sourced from PubChem (CID 91658936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).