Monodehydroascorbate anion

C6H6O6- — CID 53262277

IUPAC—
SMILES[O]C1=C([O-])[C@@H]([C@@H](O)CO)OC1=O
InChIInChI=1S/C6H7O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-9H,1H2/p-1/t2-,5+/m0/s1
InChIKeyABKUDKDWDKRLNF-JLAZNSOCSA-M
MW174.11 g/mol
LogP-2.73
Rot. Bonds2

About Monodehydroascorbate anion

Monodehydroascorbate anion (PubChem CID 53262277) has the molecular formula C6H6O6- and a molecular weight of 174.11 g/mol.

Molecular Properties

Compound NameMonodehydroascorbate anion
PubChem CID53262277
Molecular FormulaC6H6O6-
Molecular Weight174.11 g/mol
Exact Mass174.02
IUPAC Name—
SMILES[O]C1=C([O-])[C@@H]([C@@H](O)CO)OC1=O
InChIInChI=1S/C6H7O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-9H,1H2/p-1/t2-,5+/m0/s1
InChIKeyABKUDKDWDKRLNF-JLAZNSOCSA-M
XLogP-2.73
TPSA109.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.11
LogP ≤ 5-2.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of Monodehydroascorbate anion?
The IUPAC name of Monodehydroascorbate anion (CID 53262277) is not available.
What is the SMILES notation for Monodehydroascorbate anion?
The canonical SMILES for Monodehydroascorbate anion is [O]C1=C([O-])[C@@H]([C@@H](O)CO)OC1=O.
What is the InChIKey of Monodehydroascorbate anion?
The InChIKey is ABKUDKDWDKRLNF-JLAZNSOCSA-M. The full InChI is InChI=1S/C6H7O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-9H,1H2/p-1/t2-,5+/m0/s1.
What are the key properties of Monodehydroascorbate anion?
Monodehydroascorbate anion has a molecular weight of 174.11 g/mol, XLogP of -2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Monodehydroascorbate anion is sourced from PubChem (CID 53262277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).