[(2R,3R,4R)-3-(difluoromethyl)-3,4,5-trihydroxyoxolan-2-yl]methyl benzoate

C13H14F2O6 — CID 174224824

IUPAC[(2R,3R,4R)-3-(difluoromethyl)-3,4,5-trihydroxyoxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1OC(O)[C@H](O)[C@]1(O)C(F)F)c1ccccc1
InChIInChI=1S/C13H14F2O6/c14-12(15)13(19)8(21-11(18)9(13)16)6-20-10(17)7-4-2-1-3-5-7/h1-5,8-9,11-12,16,18-19H,6H2/t8-,9+,11?,13+/m1/s1
InChIKeyAKNZZBRGSGHLHV-ZDRKIIJWSA-N
MW304.25 g/mol
LogP-0.08
Rot. Bonds4

About [(2R,3R,4R)-3-(difluoromethyl)-3,4,5-trihydroxyoxolan-2-yl]methyl benzoate

[(2R,3R,4R)-3-(difluoromethyl)-3,4,5-trihydroxyoxolan-2-yl]methyl benzoate (PubChem CID 174224824) has the molecular formula C13H14F2O6 and a molecular weight of 304.25 g/mol. Its IUPAC name is [(2R,3R,4R)-3-(difluoromethyl)-3,4,5-trihydroxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R)-3-(difluoromethyl)-3,4,5-trihydroxyoxolan-2-yl]methyl benzoate
PubChem CID174224824
Molecular FormulaC13H14F2O6
Molecular Weight304.25 g/mol
Exact Mass304.08
IUPAC Name[(2R,3R,4R)-3-(difluoromethyl)-3,4,5-trihydroxyoxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1OC(O)[C@H](O)[C@]1(O)C(F)F)c1ccccc1
InChIInChI=1S/C13H14F2O6/c14-12(15)13(19)8(21-11(18)9(13)16)6-20-10(17)7-4-2-1-3-5-7/h1-5,8-9,11-12,16,18-19H,6H2/t8-,9+,11?,13+/m1/s1
InChIKeyAKNZZBRGSGHLHV-ZDRKIIJWSA-N
XLogP-0.08
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,3R,4R)-3,4,5-trihydroxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate
CID 174224819
[(2R,4R)-3,3-difluoro-5-hydroxy-4-phenylmethoxyoxolan-2-yl]methyl benzoate
CID 11462654
[(2R,4S)-3,3-difluoro-5-hydroxy-4-phenylmethoxyoxolan-2-yl]methyl benzoate
CID 126567792
[(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate
CID 124525264
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
[(2R,3R,4S)-3-fluoro-4,5-dihydroxyoxolan-2-yl]methyl benzoate
CID 175174191
[(1R,2R,4R,5R)-1,5-dihydroxy-4-methoxy-3-oxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
CID 22887290
[(2R,3R,5R)-3-benzoyloxy-4,4-difluoro-5-hydroxyoxolan-2-yl]methyl benzoate
CID 15673520
[(2R,3S,4R)-3-ethynyl-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 10637363
[(2R,3S,4S,5R)-3,5-dibenzoyl-4-fluoro-3,5-dihydroxyoxolan-2-yl]methyl benzoate
CID 141197210
[(4R,5R)-5-(benzoyloxymethyl)-2-methoxy-1,3-dioxolan-4-yl]methyl benzoate
CID 10547255
[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423691

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-3-(difluoromethyl)-3,4,5-trihydroxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R)-3-(difluoromethyl)-3,4,5-trihydroxyoxolan-2-yl]methyl benzoate (CID 174224824) is [(2R,3R,4R)-3-(difluoromethyl)-3,4,5-trihydroxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R)-3-(difluoromethyl)-3,4,5-trihydroxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R)-3-(difluoromethyl)-3,4,5-trihydroxyoxolan-2-yl]methyl benzoate is O=C(OC[C@H]1OC(O)[C@H](O)[C@]1(O)C(F)F)c1ccccc1.
What is the InChIKey of [(2R,3R,4R)-3-(difluoromethyl)-3,4,5-trihydroxyoxolan-2-yl]methyl benzoate?
The InChIKey is AKNZZBRGSGHLHV-ZDRKIIJWSA-N. The full InChI is InChI=1S/C13H14F2O6/c14-12(15)13(19)8(21-11(18)9(13)16)6-20-10(17)7-4-2-1-3-5-7/h1-5,8-9,11-12,16,18-19H,6H2/t8-,9+,11?,13+/m1/s1.
What are the key properties of [(2R,3R,4R)-3-(difluoromethyl)-3,4,5-trihydroxyoxolan-2-yl]methyl benzoate?
[(2R,3R,4R)-3-(difluoromethyl)-3,4,5-trihydroxyoxolan-2-yl]methyl benzoate has a molecular weight of 304.25 g/mol, XLogP of -0.08, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-3-(difluoromethyl)-3,4,5-trihydroxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 174224824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).