2-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyethylazanium iodide

C13H22INO8 — CID 156904565

IUPAC2-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyethylazanium iodide
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OCC[NH3+])OC[C@@H]1OC(C)=O.[I-]
InChIInChI=1S/C13H21NO8.HI/c1-7(15)20-10-6-19-13(18-5-4-14)12(22-9(3)17)11(10)21-8(2)16;/h10-13H,4-6,14H2,1-3H3;1H/t10-,11-,12+,13-;/m0./s1
InChIKeyMLOWCMXPLZUEKT-XIFPHAGOSA-N
MW447.22 g/mol
LogP-4.60
Rot. Bonds6

About 2-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyethylazanium iodide

2-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyethylazanium iodide (PubChem CID 156904565) has the molecular formula C13H22INO8 and a molecular weight of 447.22 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyethylazanium iodide.

Molecular Properties

Compound Name2-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyethylazanium iodide
PubChem CID156904565
Molecular FormulaC13H22INO8
Molecular Weight447.22 g/mol
Exact Mass447.04
IUPAC Name2-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyethylazanium iodide
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OCC[NH3+])OC[C@@H]1OC(C)=O.[I-]
InChIInChI=1S/C13H21NO8.HI/c1-7(15)20-10-6-19-13(18-5-4-14)12(22-9(3)17)11(10)21-8(2)16;/h10-13H,4-6,14H2,1-3H3;1H/t10-,11-,12+,13-;/m0./s1
InChIKeyMLOWCMXPLZUEKT-XIFPHAGOSA-N
XLogP-4.60
TPSA125.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.22
LogP ≤ 5-4.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[(3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxybutylazanium bromide
CID 156904604
[(3S,4S,5R,6S)-4,5-diacetyloxy-6-(2-bromoethoxy)oxan-3-yl] acetate
CID 146629560
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-butoxyoxan-3-yl] acetate
CID 12997603
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
[(3S,4S,5R)-4,5-diacetyloxy-6-(4-aminobutoxy)oxan-3-yl] acetate
CID 156904605
[(3R,4S,5R)-4,5-diacetyloxy-6-(4-aminobutoxy)oxan-3-yl] acetate
CID 156904617
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5,6-triacetyloxyoxan-3-yl]oxyoxan-3-yl] acetate
CID 10951584
[(3R,4S,5R)-4,5-diacetyloxy-6-bromooxyoxan-3-yl] acetate
CID 139488832
[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(2-phenylmethoxyethoxy)oxan-3-yl] acetate
CID 10960569
[4-acetyloxy-6-(4,5-diacetyloxy-6-methoxyoxan-3-yl)oxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-3-yl] acetate
CID 162939264
dimethyl-prop-2-ynyl-[4-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybutyl]azanium
CID 146629498
methyl-prop-2-ynyl-[4-(3,4,5-triacetyloxyoxan-2-yl)oxybutyl]azanium
CID 147600313

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyethylazanium iodide?
The IUPAC name of 2-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyethylazanium iodide (CID 156904565) is 2-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyethylazanium iodide.
What is the SMILES notation for 2-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyethylazanium iodide?
The canonical SMILES for 2-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyethylazanium iodide is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OCC[NH3+])OC[C@@H]1OC(C)=O.[I-].
What is the InChIKey of 2-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyethylazanium iodide?
The InChIKey is MLOWCMXPLZUEKT-XIFPHAGOSA-N. The full InChI is InChI=1S/C13H21NO8.HI/c1-7(15)20-10-6-19-13(18-5-4-14)12(22-9(3)17)11(10)21-8(2)16;/h10-13H,4-6,14H2,1-3H3;1H/t10-,11-,12+,13-;/m0./s1.
What are the key properties of 2-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyethylazanium iodide?
2-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyethylazanium iodide has a molecular weight of 447.22 g/mol, XLogP of -4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyethylazanium iodide is sourced from PubChem (CID 156904565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).