sodium 5-(1,2-dihydroxyethyl)-3-hydroxy-4-oxofuran-2-olate

C6H7NaO6 — CID 23675925

IUPACsodium 5-(1,2-dihydroxyethyl)-3-hydroxy-4-oxofuran-2-olate
SMILESO=C1C(O)=C([O-])OC1C(O)CO.[Na+]
InChIInChI=1S/C6H8O6.Na/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-8,10-11H,1H2;/q;+1/p-1
InChIKeyXGDZWRZJGWRGGU-UHFFFAOYSA-M
MW198.11 g/mol
LogP-5.60
Rot. Bonds2

About sodium 5-(1,2-dihydroxyethyl)-3-hydroxy-4-oxofuran-2-olate

sodium 5-(1,2-dihydroxyethyl)-3-hydroxy-4-oxofuran-2-olate (PubChem CID 23675925) has the molecular formula C6H7NaO6 and a molecular weight of 198.11 g/mol. Its IUPAC name is sodium 5-(1,2-dihydroxyethyl)-3-hydroxy-4-oxofuran-2-olate.

Molecular Properties

Compound Namesodium 5-(1,2-dihydroxyethyl)-3-hydroxy-4-oxofuran-2-olate
PubChem CID23675925
Molecular FormulaC6H7NaO6
Molecular Weight198.11 g/mol
Exact Mass198.01
IUPAC Namesodium 5-(1,2-dihydroxyethyl)-3-hydroxy-4-oxofuran-2-olate
SMILESO=C1C(O)=C([O-])OC1C(O)CO.[Na+]
InChIInChI=1S/C6H8O6.Na/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-8,10-11H,1H2;/q;+1/p-1
InChIKeyXGDZWRZJGWRGGU-UHFFFAOYSA-M
XLogP-5.60
TPSA110.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.11
LogP ≤ 5-5.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 5-(1,2-dihydroxyethyl)-3-hydroxy-4-oxofuran-2-olate?
The IUPAC name of sodium 5-(1,2-dihydroxyethyl)-3-hydroxy-4-oxofuran-2-olate (CID 23675925) is sodium 5-(1,2-dihydroxyethyl)-3-hydroxy-4-oxofuran-2-olate.
What is the SMILES notation for sodium 5-(1,2-dihydroxyethyl)-3-hydroxy-4-oxofuran-2-olate?
The canonical SMILES for sodium 5-(1,2-dihydroxyethyl)-3-hydroxy-4-oxofuran-2-olate is O=C1C(O)=C([O-])OC1C(O)CO.[Na+].
What is the InChIKey of sodium 5-(1,2-dihydroxyethyl)-3-hydroxy-4-oxofuran-2-olate?
The InChIKey is XGDZWRZJGWRGGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8O6.Na/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-8,10-11H,1H2;/q;+1/p-1.
What are the key properties of sodium 5-(1,2-dihydroxyethyl)-3-hydroxy-4-oxofuran-2-olate?
sodium 5-(1,2-dihydroxyethyl)-3-hydroxy-4-oxofuran-2-olate has a molecular weight of 198.11 g/mol, XLogP of -5.60, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(1,2-dihydroxyethyl)-3-hydroxy-4-oxofuran-2-olate is sourced from PubChem (CID 23675925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).