6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C12H21N3O9 — CID 163289943

IUPAC6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES[N-]=[N+]=NCCOCCOCCOC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C12H21N3O9/c13-15-14-1-2-21-3-4-22-5-6-23-12-9(18)7(16)8(17)10(24-12)11(19)20/h7-10,12,16-18H,1-6H2,(H,19,20)
InChIKeyCAVAWVOQHDWHQG-UHFFFAOYSA-N
MW351.31 g/mol
LogP-1.76
Rot. Bonds11

About 6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 163289943) has the molecular formula C12H21N3O9 and a molecular weight of 351.31 g/mol. Its IUPAC name is 6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID163289943
Molecular FormulaC12H21N3O9
Molecular Weight351.31 g/mol
Exact Mass351.13
IUPAC Name6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES[N-]=[N+]=NCCOCCOCCOC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C12H21N3O9/c13-15-14-1-2-21-3-4-22-5-6-23-12-9(18)7(16)8(17)10(24-12)11(19)20/h7-10,12,16-18H,1-6H2,(H,19,20)
InChIKeyCAVAWVOQHDWHQG-UHFFFAOYSA-N
XLogP-1.76
TPSA183.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 5-1.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3S,4S,5R)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 177044424
(3S,4R,5S,6S)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-methyloxane-3,4,5-triol
CID 166045599
(3S,5S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163770117
(2R,3S,4R,5S,6S)-2-(2-azidoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 94855039
(2R,3S,5S)-2-(2-azidoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90070178
(3R,4S,5R,6R)-2-(2-azidoethoxy)-6-methyloxane-3,4,5-triol
CID 102073343
bis(2-azidoethanol);(3S,4S,6R)-6-(2-azidoethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid;2-bromoethanol;methyl (3S,4S,6R)-6-(2-azidoethoxy)-3,4,5-trimethyloxane-2-carboxylate;methyl (3S,4S,6R)-6-bromo-3,4,5-trimethyloxane-2-carboxylate
CID 160971093
(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-(3-azidopropoxy)-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 16745183
N-[2-[2-(2-azidoethoxy)ethoxy]-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-3-yl]acetamide
CID 118505551
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octadecoxyoxane-2-carboxylic acid
CID 71014042
(2S,3S,4S,5S,6S)-6-decoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11175712
(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylic acid
CID 163019120

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 163289943) is 6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is [N-]=[N+]=NCCOCCOCCOC1OC(C(=O)O)C(O)C(O)C1O.
What is the InChIKey of 6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is CAVAWVOQHDWHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O9/c13-15-14-1-2-21-3-4-22-5-6-23-12-9(18)7(16)8(17)10(24-12)11(19)20/h7-10,12,16-18H,1-6H2,(H,19,20).
What are the key properties of 6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 351.31 g/mol, XLogP of -1.76, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 163289943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).