[(2R,4S,5S)-4-acetyloxy-3,3,5-trifluorooxolan-2-yl]methyl benzoate

C14H13F3O5 — CID 11551458

IUPAC[(2R,4S,5S)-4-acetyloxy-3,3,5-trifluorooxolan-2-yl]methyl benzoate
SMILESCC(=O)O[C@H]1[C@H](F)O[C@H](COC(=O)c2ccccc2)C1(F)F
InChIInChI=1S/C14H13F3O5/c1-8(18)21-11-12(15)22-10(14(11,16)17)7-20-13(19)9-5-3-2-4-6-9/h2-6,10-12H,7H2,1H3/t10-,11+,12-/m1/s1
InChIKeyGUAYFAGMKBSQRM-GRYCIOLGSA-N
MW318.25 g/mol
LogP2.10
Rot. Bonds4

About [(2R,4S,5S)-4-acetyloxy-3,3,5-trifluorooxolan-2-yl]methyl benzoate

[(2R,4S,5S)-4-acetyloxy-3,3,5-trifluorooxolan-2-yl]methyl benzoate (PubChem CID 11551458) has the molecular formula C14H13F3O5 and a molecular weight of 318.25 g/mol. Its IUPAC name is [(2R,4S,5S)-4-acetyloxy-3,3,5-trifluorooxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,4S,5S)-4-acetyloxy-3,3,5-trifluorooxolan-2-yl]methyl benzoate
PubChem CID11551458
Molecular FormulaC14H13F3O5
Molecular Weight318.25 g/mol
Exact Mass318.07
IUPAC Name[(2R,4S,5S)-4-acetyloxy-3,3,5-trifluorooxolan-2-yl]methyl benzoate
SMILESCC(=O)O[C@H]1[C@H](F)O[C@H](COC(=O)c2ccccc2)C1(F)F
InChIInChI=1S/C14H13F3O5/c1-8(18)21-11-12(15)22-10(14(11,16)17)7-20-13(19)9-5-3-2-4-6-9/h2-6,10-12H,7H2,1H3/t10-,11+,12-/m1/s1
InChIKeyGUAYFAGMKBSQRM-GRYCIOLGSA-N
XLogP2.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S)-4-acetyloxy-3,3,5-trifluorooxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,4S,5S)-4-acetyloxy-3,3,5-trifluorooxolan-2-yl]methyl benzoate (CID 11551458) is [(2R,4S,5S)-4-acetyloxy-3,3,5-trifluorooxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,4S,5S)-4-acetyloxy-3,3,5-trifluorooxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,4S,5S)-4-acetyloxy-3,3,5-trifluorooxolan-2-yl]methyl benzoate is CC(=O)O[C@H]1[C@H](F)O[C@H](COC(=O)c2ccccc2)C1(F)F.
What is the InChIKey of [(2R,4S,5S)-4-acetyloxy-3,3,5-trifluorooxolan-2-yl]methyl benzoate?
The InChIKey is GUAYFAGMKBSQRM-GRYCIOLGSA-N. The full InChI is InChI=1S/C14H13F3O5/c1-8(18)21-11-12(15)22-10(14(11,16)17)7-20-13(19)9-5-3-2-4-6-9/h2-6,10-12H,7H2,1H3/t10-,11+,12-/m1/s1.
What are the key properties of [(2R,4S,5S)-4-acetyloxy-3,3,5-trifluorooxolan-2-yl]methyl benzoate?
[(2R,4S,5S)-4-acetyloxy-3,3,5-trifluorooxolan-2-yl]methyl benzoate has a molecular weight of 318.25 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S)-4-acetyloxy-3,3,5-trifluorooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 11551458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).