[(2R,4R,5R)-5-acetyloxy-3,3-difluoro-4-phenylmethoxyoxolan-2-yl]methyl benzoate

C21H20F2O6 — CID 11200584

IUPAC[(2R,4R,5R)-5-acetyloxy-3,3-difluoro-4-phenylmethoxyoxolan-2-yl]methyl benzoate
SMILESCC(=O)O[C@H]1O[C@H](COC(=O)c2ccccc2)C(F)(F)[C@@H]1OCc1ccccc1
InChIInChI=1S/C21H20F2O6/c1-14(24)28-20-18(26-12-15-8-4-2-5-9-15)21(22,23)17(29-20)13-27-19(25)16-10-6-3-7-11-16/h2-11,17-18,20H,12-13H2,1H3/t17-,18-,20+/m1/s1
InChIKeyIDTUDMVNNWVCQY-GGPKGHCWSA-N
MW406.38 g/mol
LogP3.35
Rot. Bonds7

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

[(2R,4R,5R)-5-acetyloxy-3,3-difluoro-4-phenylmethoxyoxolan-2-yl]methyl benzoate (PubChem CID 11200584) has the molecular formula C21H20F2O6 and a molecular weight of 406.38 g/mol. Its IUPAC name is [(2R,4R,5R)-5-acetyloxy-3,3-difluoro-4-phenylmethoxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,4R,5R)-5-acetyloxy-3,3-difluoro-4-phenylmethoxyoxolan-2-yl]methyl benzoate
PubChem CID11200584
Molecular FormulaC21H20F2O6
Molecular Weight406.38 g/mol
Exact Mass406.12
IUPAC Name[(2R,4R,5R)-5-acetyloxy-3,3-difluoro-4-phenylmethoxyoxolan-2-yl]methyl benzoate
SMILESCC(=O)O[C@H]1O[C@H](COC(=O)c2ccccc2)C(F)(F)[C@@H]1OCc1ccccc1
InChIInChI=1S/C21H20F2O6/c1-14(24)28-20-18(26-12-15-8-4-2-5-9-15)21(22,23)17(29-20)13-27-19(25)16-10-6-3-7-11-16/h2-11,17-18,20H,12-13H2,1H3/t17-,18-,20+/m1/s1
InChIKeyIDTUDMVNNWVCQY-GGPKGHCWSA-N
XLogP3.35
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R,4R,5R)-5-acetyloxy-3,3-difluoro-4-phenylmethoxyoxolan-2-yl]methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1'-Oxybis-2-propanol dibenzoate
CID 101560
Propylene glycol dibenzoate
CID 517637
Benzoyl-I2-d-glucoside
CID 12314096
2-(2-(Benzoyloxy)propoxy)-1-propanol 1-benzoate
CID 89272
Sucrose octabenzoate
CID 25113553
(3,4-Dibenzoyloxy-5-methoxyoxolan-2-yl)methyl benzoate
CID 298316
Sucrose 6-benzoate
CID 10906400
beta-D-Ribofuranose, 1-acetate 2,3,5-tribenzoate
CID 81455
beta-D-Glucopyranose, 6-benzoate
CID 12444646
[acetyloxy-[(5S,6S)-6-acetyloxy-5-hydroxycyclohexa-1,3-dien-1-yl]methyl] benzoate
CID 137637549
1,3-Butylene glycol dibenzoate
CID 285100
alpha-D-Arabinofuranose, 2-deoxy-2-fluoro-, 1,3,5-tribenzoate
CID 11754171

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-5-acetyloxy-3,3-difluoro-4-phenylmethoxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,4R,5R)-5-acetyloxy-3,3-difluoro-4-phenylmethoxyoxolan-2-yl]methyl benzoate (CID 11200584) is [(2R,4R,5R)-5-acetyloxy-3,3-difluoro-4-phenylmethoxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,4R,5R)-5-acetyloxy-3,3-difluoro-4-phenylmethoxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,4R,5R)-5-acetyloxy-3,3-difluoro-4-phenylmethoxyoxolan-2-yl]methyl benzoate is CC(=O)O[C@H]1O[C@H](COC(=O)c2ccccc2)C(F)(F)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(2R,4R,5R)-5-acetyloxy-3,3-difluoro-4-phenylmethoxyoxolan-2-yl]methyl benzoate?
The InChIKey is IDTUDMVNNWVCQY-GGPKGHCWSA-N. The full InChI is InChI=1S/C21H20F2O6/c1-14(24)28-20-18(26-12-15-8-4-2-5-9-15)21(22,23)17(29-20)13-27-19(25)16-10-6-3-7-11-16/h2-11,17-18,20H,12-13H2,1H3/t17-,18-,20+/m1/s1.
What are the key properties of [(2R,4R,5R)-5-acetyloxy-3,3-difluoro-4-phenylmethoxyoxolan-2-yl]methyl benzoate?
[(2R,4R,5R)-5-acetyloxy-3,3-difluoro-4-phenylmethoxyoxolan-2-yl]methyl benzoate has a molecular weight of 406.38 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R)-5-acetyloxy-3,3-difluoro-4-phenylmethoxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 11200584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).