3-hydroxy-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-5-oxo-2H-furan-4-olate

C9H15NO5 — CID 54702823

IUPAC3-hydroxy-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-5-oxo-2H-furan-4-olate
SMILESC[N+](C)(C)CC(O)C1OC(=O)C([O-])=C1O
InChIInChI=1S/C9H15NO5/c1-10(2,3)4-5(11)8-6(12)7(13)9(14)15-8/h5,8,11H,4H2,1-3H3,(H-,12,13,14)
InChIKeyVEBGZGKOXFCXJR-UHFFFAOYSA-N
MW217.22 g/mol
LogP-1.89
Rot. Bonds3

About 3-hydroxy-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-5-oxo-2H-furan-4-olate

3-hydroxy-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-5-oxo-2H-furan-4-olate (PubChem CID 54702823) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is 3-hydroxy-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-5-oxo-2H-furan-4-olate.

Molecular Properties

Compound Name3-hydroxy-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-5-oxo-2H-furan-4-olate
PubChem CID54702823
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name3-hydroxy-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-5-oxo-2H-furan-4-olate
SMILESC[N+](C)(C)CC(O)C1OC(=O)C([O-])=C1O
InChIInChI=1S/C9H15NO5/c1-10(2,3)4-5(11)8-6(12)7(13)9(14)15-8/h5,8,11H,4H2,1-3H3,(H-,12,13,14)
InChIKeyVEBGZGKOXFCXJR-UHFFFAOYSA-N
XLogP-1.89
TPSA89.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-1.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-5-oxo-2H-furan-4-olate?
The IUPAC name of 3-hydroxy-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-5-oxo-2H-furan-4-olate (CID 54702823) is 3-hydroxy-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-5-oxo-2H-furan-4-olate.
What is the SMILES notation for 3-hydroxy-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-5-oxo-2H-furan-4-olate?
The canonical SMILES for 3-hydroxy-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-5-oxo-2H-furan-4-olate is C[N+](C)(C)CC(O)C1OC(=O)C([O-])=C1O.
What is the InChIKey of 3-hydroxy-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-5-oxo-2H-furan-4-olate?
The InChIKey is VEBGZGKOXFCXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5/c1-10(2,3)4-5(11)8-6(12)7(13)9(14)15-8/h5,8,11H,4H2,1-3H3,(H-,12,13,14).
What are the key properties of 3-hydroxy-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-5-oxo-2H-furan-4-olate?
3-hydroxy-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-5-oxo-2H-furan-4-olate has a molecular weight of 217.22 g/mol, XLogP of -1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-5-oxo-2H-furan-4-olate is sourced from PubChem (CID 54702823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).