[(2S,3R,5S)-2-(iodomethyl)-5-tritiooxolan-3-yl] acetate

C7H11IO3 — CID 89019297

IUPAC[(2S,3R,5S)-2-(iodomethyl)-5-tritiooxolan-3-yl] acetate
SMILES[3H][C@H]1C[C@@H](OC(C)=O)[C@@H](CI)O1
InChIInChI=1S/C7H11IO3/c1-5(9)11-6-2-3-10-7(6)4-8/h6-7H,2-4H2,1H3/t6-,7-/m1/s1/i3T/t3-,6+,7+/m0
InChIKeyDSFFUWYNTHRXFF-SLAOEHMTSA-N
MW272.07 g/mol
LogP1.14
Rot. Bonds2

About [(2S,3R,5S)-2-(iodomethyl)-5-tritiooxolan-3-yl] acetate

[(2S,3R,5S)-2-(iodomethyl)-5-tritiooxolan-3-yl] acetate (PubChem CID 89019297) has the molecular formula C7H11IO3 and a molecular weight of 272.07 g/mol. Its IUPAC name is [(2S,3R,5S)-2-(iodomethyl)-5-tritiooxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,5S)-2-(iodomethyl)-5-tritiooxolan-3-yl] acetate
PubChem CID89019297
Molecular FormulaC7H11IO3
Molecular Weight272.07 g/mol
Exact Mass271.98
IUPAC Name[(2S,3R,5S)-2-(iodomethyl)-5-tritiooxolan-3-yl] acetate
SMILES[3H][C@H]1C[C@@H](OC(C)=O)[C@@H](CI)O1
InChIInChI=1S/C7H11IO3/c1-5(9)11-6-2-3-10-7(6)4-8/h6-7H,2-4H2,1H3/t6-,7-/m1/s1/i3T/t3-,6+,7+/m0
InChIKeyDSFFUWYNTHRXFF-SLAOEHMTSA-N
XLogP1.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.07
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5S)-2-(hydroxymethyl)-5-tritiooxolan-3-yl] 4-oxopentanoate
CID 88935779
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[2-(hydroxymethyl)oxan-3-yl] acetate
CID 164943022
[4,5-diacetyloxy-6-bromo-2-(iodomethyl)oxan-3-yl] acetate
CID 540675
[(4S)-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 168951492
[(3S,4S,5S,6S)-4,5-diacetyloxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 153365112
[5-(hydroxymethyl)-4-methyloxolan-3-yl] acetate
CID 23562379
[(2R,5S)-2-[(2,2,2-trichloro-1-hydroxyethoxy)methyl]-5-tritiooxolan-3-yl] 4-oxopentanoate
CID 89240280
(4-acetyloxy-3-hydroxyoxan-2-yl)methyl acetate
CID 78001217
[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-tritiooxolan-2-yl]methanol
CID 138965172
methyl (2S,5S)-2-(hydroxymethyl)-5-tritiooxolane-3-carboxylate
CID 89172430

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5S)-2-(iodomethyl)-5-tritiooxolan-3-yl] acetate?
The IUPAC name of [(2S,3R,5S)-2-(iodomethyl)-5-tritiooxolan-3-yl] acetate (CID 89019297) is [(2S,3R,5S)-2-(iodomethyl)-5-tritiooxolan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,5S)-2-(iodomethyl)-5-tritiooxolan-3-yl] acetate?
The canonical SMILES for [(2S,3R,5S)-2-(iodomethyl)-5-tritiooxolan-3-yl] acetate is [3H][C@H]1C[C@@H](OC(C)=O)[C@@H](CI)O1.
What is the InChIKey of [(2S,3R,5S)-2-(iodomethyl)-5-tritiooxolan-3-yl] acetate?
The InChIKey is DSFFUWYNTHRXFF-SLAOEHMTSA-N. The full InChI is InChI=1S/C7H11IO3/c1-5(9)11-6-2-3-10-7(6)4-8/h6-7H,2-4H2,1H3/t6-,7-/m1/s1/i3T/t3-,6+,7+/m0.
What are the key properties of [(2S,3R,5S)-2-(iodomethyl)-5-tritiooxolan-3-yl] acetate?
[(2S,3R,5S)-2-(iodomethyl)-5-tritiooxolan-3-yl] acetate has a molecular weight of 272.07 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5S)-2-(iodomethyl)-5-tritiooxolan-3-yl] acetate is sourced from PubChem (CID 89019297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).