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

C26H20F2O7 — CID 141214432

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

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

[(2R,3R,4R,5S)-3,5-dibenzoyloxy-4,5-difluorooxolan-2-yl]methyl benzoate (PubChem CID 141214432) has the molecular formula C26H20F2O7 and a molecular weight of 482.44 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-3,5-dibenzoyloxy-4,5-difluorooxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-3,5-dibenzoyloxy-4,5-difluorooxolan-2-yl]methyl benzoate
PubChem CID141214432
Molecular FormulaC26H20F2O7
Molecular Weight482.44 g/mol
Exact Mass482.12
IUPAC Name[(2R,3R,4R,5S)-3,5-dibenzoyloxy-4,5-difluorooxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@](F)(OC(=O)c2ccccc2)[C@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H20F2O7/c27-22-21(33-24(30)18-12-6-2-7-13-18)20(16-32-23(29)17-10-4-1-5-11-17)34-26(22,28)35-25(31)19-14-8-3-9-15-19/h1-15,20-22H,16H2/t20-,21-,22-,26+/m1/s1
InChIKeyAQEVPQXVRYSAKQ-BILGYAHESA-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,5R)-5-amino-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 135073207
[(2R,3R,4R)-3,5-dibenzoyloxy-5-bromo-4-(18F)fluoro-4-hydroxyoxolan-2-yl]methyl benzoate
CID 175732918
[(2R,3R,4S)-4-benzoyloxy-3-fluoro-5-hydroxyoxolan-2-yl]methyl benzoate
CID 126567775
[(4S)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 59915156
[(3S,4S,6R)-6-amino-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 71164685
[(2R,3R,4R)-4-benzoyloxy-3-fluorooxolan-2-yl]methyl benzoate
CID 10914900
[(2R)-3-benzoyloxy-4,4-difluoro-5-oxooxolan-2-yl]methyl benzoate
CID 45038807
[(2R,3S,5S)-5-benzoyloxy-3-fluorooxolan-2-yl]methyl benzoate
CID 11035320
[(2R,3R,4R,5R)-4,5-dibenzoyloxy-6-bromo-3-fluorooxan-2-yl]methyl benzoate
CID 67119991
[(2R,3R,4R,5S,6R)-4,5-dibenzoyloxy-3-fluoro-6-methyloxan-2-yl]methyl benzoate
CID 163770416
[(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-5-bromo-6-fluorooxan-2-yl]methyl benzoate
CID 101034409
(8,9-dibenzoyloxy-2,3-dioxo-6-oxa-1,4-diazaspiro[4.4]nonan-7-yl)methyl benzoate
CID 134847513

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-3,5-dibenzoyloxy-4,5-difluorooxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5S)-3,5-dibenzoyloxy-4,5-difluorooxolan-2-yl]methyl benzoate (CID 141214432) is [(2R,3R,4R,5S)-3,5-dibenzoyloxy-4,5-difluorooxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5S)-3,5-dibenzoyloxy-4,5-difluorooxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5S)-3,5-dibenzoyloxy-4,5-difluorooxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@](F)(OC(=O)c2ccccc2)[C@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5S)-3,5-dibenzoyloxy-4,5-difluorooxolan-2-yl]methyl benzoate?
The InChIKey is AQEVPQXVRYSAKQ-BILGYAHESA-N. The full InChI is InChI=1S/C26H20F2O7/c27-22-21(33-24(30)18-12-6-2-7-13-18)20(16-32-23(29)17-10-4-1-5-11-17)34-26(22,28)35-25(31)19-14-8-3-9-15-19/h1-15,20-22H,16H2/t20-,21-,22-,26+/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-3,5-dibenzoyloxy-4,5-difluorooxolan-2-yl]methyl benzoate?
[(2R,3R,4R,5S)-3,5-dibenzoyloxy-4,5-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,4R,5S)-3,5-dibenzoyloxy-4,5-difluorooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 141214432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).