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

C12H15F3O7 — CID 11001971

IUPAC[(2S,3R,4R,5S)-4,5-diacetyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1C(F)(F)F
InChIInChI=1S/C12H15F3O7/c1-5(16)19-4-8-9(12(13,14)15)10(20-6(2)17)11(22-8)21-7(3)18/h8-11H,4H2,1-3H3/t8-,9-,10-,11-/m1/s1
InChIKeyOJXLGWYUAZUGOR-GWOFURMSSA-N
MW328.24 g/mol
LogP0.95
Rot. Bonds4

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

[(2S,3R,4R,5S)-4,5-diacetyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl acetate (PubChem CID 11001971) has the molecular formula C12H15F3O7 and a molecular weight of 328.24 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-4,5-diacetyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S)-4,5-diacetyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl acetate
PubChem CID11001971
Molecular FormulaC12H15F3O7
Molecular Weight328.24 g/mol
Exact Mass328.08
IUPAC Name[(2S,3R,4R,5S)-4,5-diacetyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1C(F)(F)F
InChIInChI=1S/C12H15F3O7/c1-5(16)19-4-8-9(12(13,14)15)10(20-6(2)17)11(22-8)21-7(3)18/h8-11H,4H2,1-3H3/t8-,9-,10-,11-/m1/s1
InChIKeyOJXLGWYUAZUGOR-GWOFURMSSA-N
XLogP0.95
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 50.95
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,3R,4R,5S)-4,5-diacetyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate
CID 10810403
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[chloro(difluoro)methyl]oxan-2-yl]methyl acetate
CID 101246780
[(3R,6S)-4,5,6-triacetyloxy-3-fluorooxan-2-yl]methyl acetate
CID 134850004
[(2R,3R,4R,5R,6S)-4,5,6-triacetyloxy-3-fluorooxan-2-yl]methyl acetate
CID 102239836
[(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-3-fluorooxan-2-yl]methyl acetate
CID 22870722

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S)-4,5-diacetyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,3R,4R,5S)-4,5-diacetyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl acetate (CID 11001971) is [(2S,3R,4R,5S)-4,5-diacetyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4R,5S)-4,5-diacetyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4R,5S)-4,5-diacetyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1C(F)(F)F.
What is the InChIKey of [(2S,3R,4R,5S)-4,5-diacetyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl acetate?
The InChIKey is OJXLGWYUAZUGOR-GWOFURMSSA-N. The full InChI is InChI=1S/C12H15F3O7/c1-5(16)19-4-8-9(12(13,14)15)10(20-6(2)17)11(22-8)21-7(3)18/h8-11H,4H2,1-3H3/t8-,9-,10-,11-/m1/s1.
What are the key properties of [(2S,3R,4R,5S)-4,5-diacetyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl acetate?
[(2S,3R,4R,5S)-4,5-diacetyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl acetate has a molecular weight of 328.24 g/mol, XLogP of 0.95, 4 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 acetate is sourced from PubChem (CID 11001971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).