[(2R,3R)-4,4-difluoro-5-oxo-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate

C21H18F2O6 — CID 140518411

IUPAC[(2R,3R)-4,4-difluoro-5-oxo-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate
SMILESO=C(Cc1ccccc1)OC[C@H]1OC(=O)C(F)(F)[C@@H]1OC(=O)Cc1ccccc1
InChIInChI=1S/C21H18F2O6/c22-21(23)19(29-18(25)12-15-9-5-2-6-10-15)16(28-20(21)26)13-27-17(24)11-14-7-3-1-4-8-14/h1-10,16,19H,11-13H2/t16-,19-/m1/s1
InChIKeyBRKLAXRCZVQCMV-VQIMIIECSA-N
MW404.37 g/mol
LogP2.49
Rot. Bonds7

About [(2R,3R)-4,4-difluoro-5-oxo-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate

[(2R,3R)-4,4-difluoro-5-oxo-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate (PubChem CID 140518411) has the molecular formula C21H18F2O6 and a molecular weight of 404.37 g/mol. Its IUPAC name is [(2R,3R)-4,4-difluoro-5-oxo-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate.

Molecular Properties

Compound Name[(2R,3R)-4,4-difluoro-5-oxo-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate
PubChem CID140518411
Molecular FormulaC21H18F2O6
Molecular Weight404.37 g/mol
Exact Mass404.11
IUPAC Name[(2R,3R)-4,4-difluoro-5-oxo-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate
SMILESO=C(Cc1ccccc1)OC[C@H]1OC(=O)C(F)(F)[C@@H]1OC(=O)Cc1ccccc1
InChIInChI=1S/C21H18F2O6/c22-21(23)19(29-18(25)12-15-9-5-2-6-10-15)16(28-20(21)26)13-27-17(24)11-14-7-3-1-4-8-14/h1-10,16,19H,11-13H2/t16-,19-/m1/s1
InChIKeyBRKLAXRCZVQCMV-VQIMIIECSA-N
XLogP2.49
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Benzeneacetic acid, (tetrahydro-2-furanyl)methyl ester
CID 95395
(2R)-2-Deoxy-2-fluoro-2-methyl-D-erythro-pentonic acid gamma-lactone 3,5-dibenzoate
CID 42625091
(2R,3R)-2-[(benzoyloxy)methyl]-4,4-difluoro-5-oxooxolan-3-yl benzoate
CID 9821015
(5S)-3-fluoro-2-oxo-5-(10-phenyldecanoyloxymethyl)oxolane-3-carboxylic acid
CID 156014607
1-(5-Oxotetrahydrofuran-2-yl)ethyl 2-phenylacetate
CID 139587139
(4R,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 10686548
(3-(Benzoyloxy)-4,4-difluoro-5-oxotetrahydrofuran-2-yl)methyl benzoate
CID 3967679
1-(5-Oxooxolan-2-yl)ethyl 2-phenylacetate
CID 91254429
3,3-Diphenyl-5-(2,2,2-trifluoroethyl)oxolan-2-one
CID 135031107
2-Oxooxolan-3-yl 2,2-diphenylacetate
CID 3920967
3o,5o-Dibenzyl-2-deoxy-1,4-ribonolactone
CID 23379023
Oxolan-2-ylmethyl 2-[3-(trifluoromethyl)phenyl]acetate
CID 15997446

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-4,4-difluoro-5-oxo-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate?
The IUPAC name of [(2R,3R)-4,4-difluoro-5-oxo-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate (CID 140518411) is [(2R,3R)-4,4-difluoro-5-oxo-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate.
What is the SMILES notation for [(2R,3R)-4,4-difluoro-5-oxo-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate?
The canonical SMILES for [(2R,3R)-4,4-difluoro-5-oxo-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate is O=C(Cc1ccccc1)OC[C@H]1OC(=O)C(F)(F)[C@@H]1OC(=O)Cc1ccccc1.
What is the InChIKey of [(2R,3R)-4,4-difluoro-5-oxo-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate?
The InChIKey is BRKLAXRCZVQCMV-VQIMIIECSA-N. The full InChI is InChI=1S/C21H18F2O6/c22-21(23)19(29-18(25)12-15-9-5-2-6-10-15)16(28-20(21)26)13-27-17(24)11-14-7-3-1-4-8-14/h1-10,16,19H,11-13H2/t16-,19-/m1/s1.
What are the key properties of [(2R,3R)-4,4-difluoro-5-oxo-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate?
[(2R,3R)-4,4-difluoro-5-oxo-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate has a molecular weight of 404.37 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-4,4-difluoro-5-oxo-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate is sourced from PubChem (CID 140518411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).