[(2R,4R,5S)-4-benzoyloxy-5-methyloxolan-2-yl]methyl-trimethylazanium iodide

C16H24INO3 — CID 10668987

IUPAC[(2R,4R,5S)-4-benzoyloxy-5-methyloxolan-2-yl]methyl-trimethylazanium iodide
SMILESC[C@@H]1O[C@@H](C[N+](C)(C)C)C[C@H]1OC(=O)c1ccccc1.[I-]
InChIInChI=1S/C16H24NO3.HI/c1-12-15(10-14(19-12)11-17(2,3)4)20-16(18)13-8-6-5-7-9-13;/h5-9,12,14-15H,10-11H2,1-4H3;1H/q+1;/p-1/t12-,14+,15+;/m0./s1
InChIKeyKTWVPGYWACBZEU-SQFLUBDYSA-M
MW405.28 g/mol
LogP-0.90
Rot. Bonds4

About [(2R,4R,5S)-4-benzoyloxy-5-methyloxolan-2-yl]methyl-trimethylazanium iodide

[(2R,4R,5S)-4-benzoyloxy-5-methyloxolan-2-yl]methyl-trimethylazanium iodide (PubChem CID 10668987) has the molecular formula C16H24INO3 and a molecular weight of 405.28 g/mol. Its IUPAC name is [(2R,4R,5S)-4-benzoyloxy-5-methyloxolan-2-yl]methyl-trimethylazanium iodide.

Molecular Properties

Compound Name[(2R,4R,5S)-4-benzoyloxy-5-methyloxolan-2-yl]methyl-trimethylazanium iodide
PubChem CID10668987
Molecular FormulaC16H24INO3
Molecular Weight405.28 g/mol
Exact Mass405.08
IUPAC Name[(2R,4R,5S)-4-benzoyloxy-5-methyloxolan-2-yl]methyl-trimethylazanium iodide
SMILESC[C@@H]1O[C@@H](C[N+](C)(C)C)C[C@H]1OC(=O)c1ccccc1.[I-]
InChIInChI=1S/C16H24NO3.HI/c1-12-15(10-14(19-12)11-17(2,3)4)20-16(18)13-8-6-5-7-9-13;/h5-9,12,14-15H,10-11H2,1-4H3;1H/q+1;/p-1/t12-,14+,15+;/m0./s1
InChIKeyKTWVPGYWACBZEU-SQFLUBDYSA-M
XLogP-0.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 5-0.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5S)-5-(bromomethyl)-2-methyloxolan-3-yl] benzoate
CID 10614063
[(2R,3S,5R)-5-(bromomethyl)-2-methyloxolan-3-yl] benzoate
CID 10756540
[(3R,6R)-5-benzoyloxy-6-ethoxy-2-methyloxan-3-yl] benzoate
CID 144528494
[(2S,3S,5R)-6-hydroxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 57333728
[(3S,4S,6R)-3-benzoyloxy-2,6-dimethyloxan-4-yl] benzoate
CID 21307881
[(2S,3S,5S)-6-fluoro-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 10315460
[(2S,3R,4S,6S)-3-benzoyloxy-6-hydroxy-2-methyloxan-4-yl] benzoate
CID 10383621
[(3R,5S)-5-benzoyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 134834310
[(2S,4R,5R)-4-benzoyloxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101010370
[(2S,3R,5R,6R)-5-benzoyloxy-2-methyl-6-pent-4-enoxyoxan-3-yl] benzoate
CID 164829804
[(2S,4R,5R)-4-benzoyloxy-5-bromooxolan-2-yl]methyl benzoate
CID 70401992
[(2S,3R,4R,5S)-4,5-dibenzoyloxy-6-hydroxy-2-methyloxan-3-yl] benzoate
CID 51066637

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5S)-4-benzoyloxy-5-methyloxolan-2-yl]methyl-trimethylazanium iodide?
The IUPAC name of [(2R,4R,5S)-4-benzoyloxy-5-methyloxolan-2-yl]methyl-trimethylazanium iodide (CID 10668987) is [(2R,4R,5S)-4-benzoyloxy-5-methyloxolan-2-yl]methyl-trimethylazanium iodide.
What is the SMILES notation for [(2R,4R,5S)-4-benzoyloxy-5-methyloxolan-2-yl]methyl-trimethylazanium iodide?
The canonical SMILES for [(2R,4R,5S)-4-benzoyloxy-5-methyloxolan-2-yl]methyl-trimethylazanium iodide is C[C@@H]1O[C@@H](C[N+](C)(C)C)C[C@H]1OC(=O)c1ccccc1.[I-].
What is the InChIKey of [(2R,4R,5S)-4-benzoyloxy-5-methyloxolan-2-yl]methyl-trimethylazanium iodide?
The InChIKey is KTWVPGYWACBZEU-SQFLUBDYSA-M. The full InChI is InChI=1S/C16H24NO3.HI/c1-12-15(10-14(19-12)11-17(2,3)4)20-16(18)13-8-6-5-7-9-13;/h5-9,12,14-15H,10-11H2,1-4H3;1H/q+1;/p-1/t12-,14+,15+;/m0./s1.
What are the key properties of [(2R,4R,5S)-4-benzoyloxy-5-methyloxolan-2-yl]methyl-trimethylazanium iodide?
[(2R,4R,5S)-4-benzoyloxy-5-methyloxolan-2-yl]methyl-trimethylazanium iodide has a molecular weight of 405.28 g/mol, XLogP of -0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5S)-4-benzoyloxy-5-methyloxolan-2-yl]methyl-trimethylazanium iodide is sourced from PubChem (CID 10668987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).