[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl]-trimethylazanium

C9H16NO5+ — CID 54683707

IUPAC[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl]-trimethylazanium
SMILESC[N+](C)(C)C[C@H](O)[C@H]1OC(=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)/p+1/t5-,8+/m0/s1
InChIKeyVEBGZGKOXFCXJR-YLWLKBPMSA-O
MW218.23 g/mol
LogP-0.69
Rot. Bonds3

About [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl]-trimethylazanium

[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl]-trimethylazanium (PubChem CID 54683707) has the molecular formula C9H16NO5+ and a molecular weight of 218.23 g/mol. Its IUPAC name is [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl]-trimethylazanium.

Molecular Properties

Compound Name[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl]-trimethylazanium
PubChem CID54683707
Molecular FormulaC9H16NO5+
Molecular Weight218.23 g/mol
Exact Mass218.10
IUPAC Name[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl]-trimethylazanium
SMILESC[N+](C)(C)C[C@H](O)[C@H]1OC(=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)/p+1/t5-,8+/m0/s1
InChIKeyVEBGZGKOXFCXJR-YLWLKBPMSA-O
XLogP-0.69
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
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 [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl]-trimethylazanium?
The IUPAC name of [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl]-trimethylazanium (CID 54683707) is [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl]-trimethylazanium.
What is the SMILES notation for [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl]-trimethylazanium?
The canonical SMILES for [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl]-trimethylazanium is C[N+](C)(C)C[C@H](O)[C@H]1OC(=O)C(O)=C1O.
What is the InChIKey of [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl]-trimethylazanium?
The InChIKey is VEBGZGKOXFCXJR-YLWLKBPMSA-O. 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)/p+1/t5-,8+/m0/s1.
What are the key properties of [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl]-trimethylazanium?
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl]-trimethylazanium has a molecular weight of 218.23 g/mol, XLogP of -0.69, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl]-trimethylazanium is sourced from PubChem (CID 54683707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).