[(2S,3R,4R,5S)-4,5-diacetyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate

C17H17F3O7 — CID 10810403

IUPAC[(2S,3R,4R,5S)-4,5-diacetyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate
SMILESCC(=O)O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](C(F)(F)F)[C@H]1OC(C)=O
InChIInChI=1S/C17H17F3O7/c1-9(21)25-14-13(17(18,19)20)12(27-16(14)26-10(2)22)8-24-15(23)11-6-4-3-5-7-11/h3-7,12-14,16H,8H2,1-2H3/t12-,13-,14-,16-/m1/s1
InChIKeyLPVKUNLGQRYPRM-IXYNUQLISA-N
MW390.31 g/mol
LogP2.24
Rot. Bonds5

About [(2S,3R,4R,5S)-4,5-diacetyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate

[(2S,3R,4R,5S)-4,5-diacetyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate (PubChem CID 10810403) has the molecular formula C17H17F3O7 and a molecular weight of 390.31 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-4,5-diacetyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3R,4R,5S)-4,5-diacetyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate
PubChem CID10810403
Molecular FormulaC17H17F3O7
Molecular Weight390.31 g/mol
Exact Mass390.09
IUPAC Name[(2S,3R,4R,5S)-4,5-diacetyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate
SMILESCC(=O)O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](C(F)(F)F)[C@H]1OC(C)=O
InChIInChI=1S/C17H17F3O7/c1-9(21)25-14-13(17(18,19)20)12(27-16(14)26-10(2)22)8-24-15(23)11-6-4-3-5-7-11/h3-7,12-14,16H,8H2,1-2H3/t12-,13-,14-,16-/m1/s1
InChIKeyLPVKUNLGQRYPRM-IXYNUQLISA-N
XLogP2.24
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 44629946
[(2R,4S,5S)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 2783912
[(2R,3R,4R,5S)-5-acetyloxy-3,4-dibenzoyloxy(513C)oxolan-2-yl]methyl benzoate
CID 165412453
[(2S,3R,4R,5S)-4,5-diacetyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl acetate
CID 11001971
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988
(6-acetyloxy-3-amino-4,5-dibenzoyloxyoxan-2-yl)methyl benzoate
CID 163702613
[(2S,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 70023780
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809
[(2S,3R,4R,5S)-3,4-dibenzoyloxy-5-[[(2R,3S,4R,5R,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxolan-2-yl]methyl benzoate
CID 99664232
[(2R,3S,4R,5S)-5-acetyloxy-4-(2-acetyloxypropan-2-yloxy)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 44603812
[(2S,3R,4R,5S)-5-acetyloxy-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 22215551
[(2R,5S)-5-acetyloxy-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
CID 70920419

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S)-4,5-diacetyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,3R,4R,5S)-4,5-diacetyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate (CID 10810403) is [(2S,3R,4R,5S)-4,5-diacetyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3R,4R,5S)-4,5-diacetyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3R,4R,5S)-4,5-diacetyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate is CC(=O)O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](C(F)(F)F)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R,5S)-4,5-diacetyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate?
The InChIKey is LPVKUNLGQRYPRM-IXYNUQLISA-N. The full InChI is InChI=1S/C17H17F3O7/c1-9(21)25-14-13(17(18,19)20)12(27-16(14)26-10(2)22)8-24-15(23)11-6-4-3-5-7-11/h3-7,12-14,16H,8H2,1-2H3/t12-,13-,14-,16-/m1/s1.
What are the key properties of [(2S,3R,4R,5S)-4,5-diacetyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate?
[(2S,3R,4R,5S)-4,5-diacetyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate has a molecular weight of 390.31 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S)-4,5-diacetyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 10810403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).