[(2R,3R,5R)-3,5-dibenzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate

C26H20F2O7 — CID 141214431

IUPAC[(2R,3R,5R)-3,5-dibenzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@H](OC(=O)c2ccccc2)C(F)(F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H20F2O7/c27-26(28)21(34-23(30)18-12-6-2-7-13-18)20(16-32-22(29)17-10-4-1-5-11-17)33-25(26)35-24(31)19-14-8-3-9-15-19/h1-15,20-21,25H,16H2/t20-,21-,25-/m1/s1
InChIKeyMPNSCBNCZSJEJG-DNRQZRRGSA-N
MW482.44 g/mol
LogP4.29
Rot. Bonds7

About [(2R,3R,5R)-3,5-dibenzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate

[(2R,3R,5R)-3,5-dibenzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate (PubChem CID 141214431) has the molecular formula C26H20F2O7 and a molecular weight of 482.44 g/mol. Its IUPAC name is [(2R,3R,5R)-3,5-dibenzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,5R)-3,5-dibenzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate
PubChem CID141214431
Molecular FormulaC26H20F2O7
Molecular Weight482.44 g/mol
Exact Mass482.12
IUPAC Name[(2R,3R,5R)-3,5-dibenzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@H](OC(=O)c2ccccc2)C(F)(F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H20F2O7/c27-26(28)21(34-23(30)18-12-6-2-7-13-18)20(16-32-22(29)17-10-4-1-5-11-17)33-25(26)35-24(31)19-14-8-3-9-15-19/h1-15,20-21,25H,16H2/t20-,21-,25-/m1/s1
InChIKeyMPNSCBNCZSJEJG-DNRQZRRGSA-N
XLogP4.29
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.44
LogP ≤ 54.29
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

[(2R,3R,5R)-3-benzoyloxy-4,4-difluoro-5-hydroxyoxolan-2-yl]methyl benzoate
CID 15673520
[(4R,5R)-5-(benzoyloxymethyl)-3,3-difluoro-4-(4-phenylbenzoyl)oxyoxolan-2-yl]oxymethanesulfonic acid
CID 87549736
[(2R,3R,4R,5R)-5-acetyloxy-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 90333374
[(2R)-3-benzoyloxy-4,4-difluoro-5-oxooxolan-2-yl]methyl benzoate
CID 45038807
[(3R,5S)-3,4,5-tribenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 91324397
[(2R,3R)-4,4-difluoro-5-methylsulfonyloxy-3-(4-phenylbenzoyl)oxyoxolan-2-yl]methyl 4-phenylbenzoate
CID 87481200
[(2R,3S,5R)-3-benzoyloxy-5-(N,N'-dicyclohexylcarbamimidoyl)oxy-4,4-difluorooxolan-2-yl]methyl benzoate
CID 59227149
[(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
[(2R,3R,5S)-2-(benzoyloxymethyl)-5-diphenoxyphosphoryloxy-4,4-difluorooxolan-3-yl] 4-phenylbenzoate
CID 46873683
(3,5-dibenzoyloxy-4-ethynyl-4-hydroxyoxolan-2-yl)methyl benzoate
CID 123913248
[(2S,3S,4R)-3,5-dibenzoyloxy-4-hydroxy-4-(trifluoromethylsulfonyl)oxolan-2-yl]methyl benzoate
CID 139537448

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-3,5-dibenzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,5R)-3,5-dibenzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate (CID 141214431) is [(2R,3R,5R)-3,5-dibenzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,5R)-3,5-dibenzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,5R)-3,5-dibenzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@H](OC(=O)c2ccccc2)C(F)(F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,5R)-3,5-dibenzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate?
The InChIKey is MPNSCBNCZSJEJG-DNRQZRRGSA-N. The full InChI is InChI=1S/C26H20F2O7/c27-26(28)21(34-23(30)18-12-6-2-7-13-18)20(16-32-22(29)17-10-4-1-5-11-17)33-25(26)35-24(31)19-14-8-3-9-15-19/h1-15,20-21,25H,16H2/t20-,21-,25-/m1/s1.
What are the key properties of [(2R,3R,5R)-3,5-dibenzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate?
[(2R,3R,5R)-3,5-dibenzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate has a molecular weight of 482.44 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-3,5-dibenzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 141214431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).