[(2R,3R,4R,5R)-5-acetyloxy-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate

C22H21FO7 — CID 90333374

IUPAC[(2R,3R,4R,5R)-5-acetyloxy-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
SMILESCC(=O)O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@]1(C)F
InChIInChI=1S/C22H21FO7/c1-14(24)28-21-22(2,23)18(30-20(26)16-11-7-4-8-12-16)17(29-21)13-27-19(25)15-9-5-3-6-10-15/h3-12,17-18,21H,13H2,1-2H3/t17-,18-,21+,22-/m1/s1
InChIKeyBZTAZTHUMPMNRU-RPHTVSPISA-N
MW416.40 g/mol
LogP3.09
Rot. Bonds6

About [(2R,3R,4R,5R)-5-acetyloxy-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-5-acetyloxy-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 90333374) has the molecular formula C22H21FO7 and a molecular weight of 416.40 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-acetyloxy-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-acetyloxy-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
PubChem CID90333374
Molecular FormulaC22H21FO7
Molecular Weight416.40 g/mol
Exact Mass416.13
IUPAC Name[(2R,3R,4R,5R)-5-acetyloxy-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
SMILESCC(=O)O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@]1(C)F
InChIInChI=1S/C22H21FO7/c1-14(24)28-21-22(2,23)18(30-20(26)16-11-7-4-8-12-16)17(29-21)13-27-19(25)15-9-5-3-6-10-15/h3-12,17-18,21H,13H2,1-2H3/t17-,18-,21+,22-/m1/s1
InChIKeyBZTAZTHUMPMNRU-RPHTVSPISA-N
XLogP3.09
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-5-acetyloxy-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 59583577
[(2R,3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 53305815
(3-benzoyloxy-4-fluoro-4-methyl-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate
CID 118930469
[(2R,3R,4R,5R)-5-acetyloxy-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 68584454
[(2S,3S,4S)-5-acetyloxy-4-benzoyl-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
CID 22896141
[(2R,3R,5R)-3,5-dibenzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate
CID 141214431
3-[(3R,4R)-5-acetyloxy-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid
CID 90860909
[(2R,3R)-2-ethyl-4-fluoro-5-methoxy-4-methyloxolan-3-yl] benzoate
CID 70950384
[(3R,5S)-3,4,5-tribenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 91324397
(3-benzoyloxy-4-fluoro-4-methyl-5-pentyloxolan-2-yl)methyl benzoate
CID 130403763
[(2R,3R,5R)-3-benzoyloxy-4,4-difluoro-5-hydroxyoxolan-2-yl]methyl benzoate
CID 15673520
[(2R)-3-benzoyloxy-4,4-difluoro-5-oxooxolan-2-yl]methyl benzoate
CID 45038807

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-acetyloxy-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5R)-5-acetyloxy-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate (CID 90333374) is [(2R,3R,4R,5R)-5-acetyloxy-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-acetyloxy-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-acetyloxy-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate is CC(=O)O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@]1(C)F.
What is the InChIKey of [(2R,3R,4R,5R)-5-acetyloxy-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate?
The InChIKey is BZTAZTHUMPMNRU-RPHTVSPISA-N. The full InChI is InChI=1S/C22H21FO7/c1-14(24)28-21-22(2,23)18(30-20(26)16-11-7-4-8-12-16)17(29-21)13-27-19(25)15-9-5-3-6-10-15/h3-12,17-18,21H,13H2,1-2H3/t17-,18-,21+,22-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-acetyloxy-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate?
[(2R,3R,4R,5R)-5-acetyloxy-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate has a molecular weight of 416.40 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-acetyloxy-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 90333374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).