(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-(trimethylazaniumyl)acetate

C11H19NO8 — CID 138398325

IUPAC(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-(trimethylazaniumyl)acetate
SMILESC[N+](C)(C)CC(=O)[O-].O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
InChIInChI=1S/C6H8O6.C5H11NO2/c7-1-2(8)5-3(9)4(10)6(11)12-5;1-6(2,3)4-5(7)8/h2,5,7-10H,1H2;4H2,1-3H3/t2-,5+;/m0./s1
InChIKeyGFEOHZQDQDLTSZ-RXSVEWSESA-N
MW293.27 g/mol
LogP-2.96
Rot. Bonds4

About (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-(trimethylazaniumyl)acetate

(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-(trimethylazaniumyl)acetate (PubChem CID 138398325) has the molecular formula C11H19NO8 and a molecular weight of 293.27 g/mol. Its IUPAC name is (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-(trimethylazaniumyl)acetate.

Molecular Properties

Compound Name(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-(trimethylazaniumyl)acetate
PubChem CID138398325
Molecular FormulaC11H19NO8
Molecular Weight293.27 g/mol
Exact Mass293.11
IUPAC Name(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-(trimethylazaniumyl)acetate
SMILESC[N+](C)(C)CC(=O)[O-].O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
InChIInChI=1S/C6H8O6.C5H11NO2/c7-1-2(8)5-3(9)4(10)6(11)12-5;1-6(2,3)4-5(7)8/h2,5,7-10H,1H2;4H2,1-3H3/t2-,5+;/m0./s1
InChIKeyGFEOHZQDQDLTSZ-RXSVEWSESA-N
XLogP-2.96
TPSA147.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 5-2.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-(trimethylazaniumyl)acetate with MolForge

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Related Compounds

Choline ascorbate
CID 122173941
3-hydroxy-2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-5-oxo-2H-furan-4-olate
CID 54702823
2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]ethyl-trimethylazanium
CID 163190340
Betaine L-ascorbate
CID 54693466
(2R)-3-hydroxy-2-[(1S)-1-hydroxy-2-oxonioethyl]-5-oxo-2H-furan-4-olate;2-(trimethylazaniumyl)acetate
CID 170843947
(2S)-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;2-hydroxyethyl(trimethyl)azanium
CID 54681543
Choline chloride sodium ascorbate
CID 137332226
(2S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-(methylazaniumyl)acetate
CID 139144760
Tris(2-hydroxyethyl)ammonium ascorbate
CID 172655066
Indulona
CID 54704421
[2-(3-butoxy-4-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl]-trimethylazanium
CID 19736018
[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl]-trimethylazanium
CID 54702824

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-(trimethylazaniumyl)acetate?
The IUPAC name of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-(trimethylazaniumyl)acetate (CID 138398325) is (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-(trimethylazaniumyl)acetate.
What is the SMILES notation for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-(trimethylazaniumyl)acetate?
The canonical SMILES for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-(trimethylazaniumyl)acetate is C[N+](C)(C)CC(=O)[O-].O=C1O[C@H]([C@@H](O)CO)C(O)=C1O.
What is the InChIKey of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-(trimethylazaniumyl)acetate?
The InChIKey is GFEOHZQDQDLTSZ-RXSVEWSESA-N. The full InChI is InChI=1S/C6H8O6.C5H11NO2/c7-1-2(8)5-3(9)4(10)6(11)12-5;1-6(2,3)4-5(7)8/h2,5,7-10H,1H2;4H2,1-3H3/t2-,5+;/m0./s1.
What are the key properties of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-(trimethylazaniumyl)acetate?
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-(trimethylazaniumyl)acetate has a molecular weight of 293.27 g/mol, XLogP of -2.96, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-(trimethylazaniumyl)acetate is sourced from PubChem (CID 138398325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).