2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-2-(trimethylazaniumyl)acetate

C11H19NO8 — CID 139595524

IUPAC2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-2-(trimethylazaniumyl)acetate
SMILESC[N+](C)(C)C(C(=O)[O-])[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H19NO8/c1-12(2,3)4(10(16)17)8-6(14)5(13)7(15)9(20-8)11(18)19/h4-9,13-15H,1-3H3,(H-,16,17,18,19)/t4?,5-,6-,7+,8+,9+/m1/s1
InChIKeyJAAURIOCOPGDLK-ICPASMAVSA-N
MW293.27 g/mol
LogP-4.25
Rot. Bonds4

About 2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-2-(trimethylazaniumyl)acetate

2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-2-(trimethylazaniumyl)acetate (PubChem CID 139595524) has the molecular formula C11H19NO8 and a molecular weight of 293.27 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-2-(trimethylazaniumyl)acetate.

Molecular Properties

Compound Name2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-2-(trimethylazaniumyl)acetate
PubChem CID139595524
Molecular FormulaC11H19NO8
Molecular Weight293.27 g/mol
Exact Mass293.11
IUPAC Name2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-2-(trimethylazaniumyl)acetate
SMILESC[N+](C)(C)C(C(=O)[O-])[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H19NO8/c1-12(2,3)4(10(16)17)8-6(14)5(13)7(15)9(20-8)11(18)19/h4-9,13-15H,1-3H3,(H-,16,17,18,19)/t4?,5-,6-,7+,8+,9+/m1/s1
InChIKeyJAAURIOCOPGDLK-ICPASMAVSA-N
XLogP-4.25
TPSA147.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 5-4.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-2-(trimethylazaniumyl)acetate?
The IUPAC name of 2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-2-(trimethylazaniumyl)acetate (CID 139595524) is 2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-2-(trimethylazaniumyl)acetate.
What is the SMILES notation for 2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-2-(trimethylazaniumyl)acetate?
The canonical SMILES for 2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-2-(trimethylazaniumyl)acetate is C[N+](C)(C)C(C(=O)[O-])[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-2-(trimethylazaniumyl)acetate?
The InChIKey is JAAURIOCOPGDLK-ICPASMAVSA-N. The full InChI is InChI=1S/C11H19NO8/c1-12(2,3)4(10(16)17)8-6(14)5(13)7(15)9(20-8)11(18)19/h4-9,13-15H,1-3H3,(H-,16,17,18,19)/t4?,5-,6-,7+,8+,9+/m1/s1.
What are the key properties of 2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-2-(trimethylazaniumyl)acetate?
2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-2-(trimethylazaniumyl)acetate has a molecular weight of 293.27 g/mol, XLogP of -4.25, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-2-(trimethylazaniumyl)acetate is sourced from PubChem (CID 139595524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).