[(2S,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate

C21H19FO7 — CID 70023780

IUPAC[(2S,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
SMILESCC(=O)OC1O[C@@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1F
InChIInChI=1S/C21H19FO7/c1-13(23)27-21-17(22)18(29-20(25)15-10-6-3-7-11-15)16(28-21)12-26-19(24)14-8-4-2-5-9-14/h2-11,16-18,21H,12H2,1H3/t16-,17-,18-,21?/m0/s1
InChIKeyFHKKLEXAYCOKAG-WDIFMUJUSA-N
MW402.37 g/mol
LogP2.70
Rot. Bonds6

About [(2S,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate

[(2S,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate (PubChem CID 70023780) has the molecular formula C21H19FO7 and a molecular weight of 402.37 g/mol. Its IUPAC name is [(2S,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
PubChem CID70023780
Molecular FormulaC21H19FO7
Molecular Weight402.37 g/mol
Exact Mass402.11
IUPAC Name[(2S,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
SMILESCC(=O)OC1O[C@@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1F
InChIInChI=1S/C21H19FO7/c1-13(23)27-21-17(22)18(29-20(25)15-10-6-3-7-11-15)16(28-21)12-26-19(24)14-8-4-2-5-9-14/h2-11,16-18,21H,12H2,1H3/t16-,17-,18-,21?/m0/s1
InChIKeyFHKKLEXAYCOKAG-WDIFMUJUSA-N
XLogP2.70
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 52.70
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

[(4S)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 59915156
[(2R,4S,5S)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 2783912
[(2S,3S,4R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 44629946
[(2R,3R,4R,5S)-5-acetyloxy-3,4-dibenzoyloxy(513C)oxolan-2-yl]methyl benzoate
CID 165412453
acetonitrile;(3,5-dibenzoyloxy-4-fluorooxolan-2-yl)methyl benzoate
CID 91544992
[(2R,3R,4S,5R)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl 4-methylbenzoate
CID 101019750
[(2R,5S)-5-acetyloxy-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
CID 70920419
(6-acetyloxy-3-amino-4,5-dibenzoyloxyoxan-2-yl)methyl benzoate
CID 163702613
[(2S,3R,4S,5R,6S)-6-acetyloxy-2-(acetyloxymethyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 167099181
[(2S,3R,4R,5S)-3,4-dibenzoyloxy-5-[[(2R,3S,4R,5R,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxolan-2-yl]methyl benzoate
CID 99664232
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618
[(2R,3R,4S,5S)-3-benzoyloxy-5-[di(propan-2-yloxy)phosphorylmethoxy]-4-fluorooxolan-2-yl]methyl benzoate
CID 23241683

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate (CID 70023780) is [(2S,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate is CC(=O)OC1O[C@@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1F.
What is the InChIKey of [(2S,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate?
The InChIKey is FHKKLEXAYCOKAG-WDIFMUJUSA-N. The full InChI is InChI=1S/C21H19FO7/c1-13(23)27-21-17(22)18(29-20(25)15-10-6-3-7-11-15)16(28-21)12-26-19(24)14-8-4-2-5-9-14/h2-11,16-18,21H,12H2,1H3/t16-,17-,18-,21?/m0/s1.
What are the key properties of [(2S,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate?
[(2S,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate has a molecular weight of 402.37 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 70023780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).