sodium 3,4-dihydroxy-2-(2-hydroxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate

C8H11NaO6 — CID 142875270

IUPACsodium 3,4-dihydroxy-2-(2-hydroxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESO=C([O-])C1=CC(O)C(O)C(CCO)O1.[Na+]
InChIInChI=1S/C8H12O6.Na/c9-2-1-5-7(11)4(10)3-6(14-5)8(12)13;/h3-5,7,9-11H,1-2H2,(H,12,13);/q;+1/p-1
InChIKeyXXJFFRMHRGUTKI-UHFFFAOYSA-M
MW226.16 g/mol
LogP-5.87
Rot. Bonds3

About sodium 3,4-dihydroxy-2-(2-hydroxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate

sodium 3,4-dihydroxy-2-(2-hydroxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 142875270) has the molecular formula C8H11NaO6 and a molecular weight of 226.16 g/mol. Its IUPAC name is sodium 3,4-dihydroxy-2-(2-hydroxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namesodium 3,4-dihydroxy-2-(2-hydroxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID142875270
Molecular FormulaC8H11NaO6
Molecular Weight226.16 g/mol
Exact Mass226.05
IUPAC Namesodium 3,4-dihydroxy-2-(2-hydroxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESO=C([O-])C1=CC(O)C(O)C(CCO)O1.[Na+]
InChIInChI=1S/C8H12O6.Na/c9-2-1-5-7(11)4(10)3-6(14-5)8(12)13;/h3-5,7,9-11H,1-2H2,(H,12,13);/q;+1/p-1
InChIKeyXXJFFRMHRGUTKI-UHFFFAOYSA-M
XLogP-5.87
TPSA110.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.16
LogP ≤ 5-5.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 3,4-dihydroxy-2-(2-hydroxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of sodium 3,4-dihydroxy-2-(2-hydroxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate (CID 142875270) is sodium 3,4-dihydroxy-2-(2-hydroxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for sodium 3,4-dihydroxy-2-(2-hydroxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for sodium 3,4-dihydroxy-2-(2-hydroxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate is O=C([O-])C1=CC(O)C(O)C(CCO)O1.[Na+].
What is the InChIKey of sodium 3,4-dihydroxy-2-(2-hydroxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is XXJFFRMHRGUTKI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12O6.Na/c9-2-1-5-7(11)4(10)3-6(14-5)8(12)13;/h3-5,7,9-11H,1-2H2,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 3,4-dihydroxy-2-(2-hydroxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate?
sodium 3,4-dihydroxy-2-(2-hydroxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 226.16 g/mol, XLogP of -5.87, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,4-dihydroxy-2-(2-hydroxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 142875270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).