(2S)-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;2-hydroxyethyl(trimethyl)azanium

C11H21NO7 — CID 54681543

IUPAC(2S)-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;2-hydroxyethyl(trimethyl)azanium
SMILESC[N+](C)(C)CCO.O=C1OC([C@@H](O)C[O-])C(O)=C1O
InChIInChI=1S/C6H7O6.C5H14NO/c7-1-2(8)5-3(9)4(10)6(11)12-5;1-6(2,3)4-5-7/h2,5,8-10H,1H2;7H,4-5H2,1-3H3/q-1;+1/t2-,5?;/m0./s1
InChIKeyFSJVVVCZSRCTBM-HXPAKLQESA-N
MW279.29 g/mol
LogP-2.35
Rot. Bonds4

About (2S)-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;2-hydroxyethyl(trimethyl)azanium

(2S)-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;2-hydroxyethyl(trimethyl)azanium (PubChem CID 54681543) has the molecular formula C11H21NO7 and a molecular weight of 279.29 g/mol. Its IUPAC name is (2S)-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;2-hydroxyethyl(trimethyl)azanium.

Molecular Properties

Compound Name(2S)-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;2-hydroxyethyl(trimethyl)azanium
PubChem CID54681543
Molecular FormulaC11H21NO7
Molecular Weight279.29 g/mol
Exact Mass279.13
IUPAC Name(2S)-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;2-hydroxyethyl(trimethyl)azanium
SMILESC[N+](C)(C)CCO.O=C1OC([C@@H](O)C[O-])C(O)=C1O
InChIInChI=1S/C6H7O6.C5H14NO/c7-1-2(8)5-3(9)4(10)6(11)12-5;1-6(2,3)4-5-7/h2,5,8-10H,1H2;7H,4-5H2,1-3H3/q-1;+1/t2-,5?;/m0./s1
InChIKeyFSJVVVCZSRCTBM-HXPAKLQESA-N
XLogP-2.35
TPSA130.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 5-2.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;2-hydroxyethyl(trimethyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;2-hydroxyethyl(trimethyl)azanium?
The IUPAC name of (2S)-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;2-hydroxyethyl(trimethyl)azanium (CID 54681543) is (2S)-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;2-hydroxyethyl(trimethyl)azanium.
What is the SMILES notation for (2S)-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;2-hydroxyethyl(trimethyl)azanium?
The canonical SMILES for (2S)-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;2-hydroxyethyl(trimethyl)azanium is C[N+](C)(C)CCO.O=C1OC([C@@H](O)C[O-])C(O)=C1O.
What is the InChIKey of (2S)-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;2-hydroxyethyl(trimethyl)azanium?
The InChIKey is FSJVVVCZSRCTBM-HXPAKLQESA-N. The full InChI is InChI=1S/C6H7O6.C5H14NO/c7-1-2(8)5-3(9)4(10)6(11)12-5;1-6(2,3)4-5-7/h2,5,8-10H,1H2;7H,4-5H2,1-3H3/q-1;+1/t2-,5?;/m0./s1.
What are the key properties of (2S)-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;2-hydroxyethyl(trimethyl)azanium?
(2S)-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;2-hydroxyethyl(trimethyl)azanium has a molecular weight of 279.29 g/mol, XLogP of -2.35, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;2-hydroxyethyl(trimethyl)azanium is sourced from PubChem (CID 54681543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).