[(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-5-bromo-6-fluorooxan-2-yl]methyl benzoate

C27H22BrFO7 — CID 101034409

IUPAC[(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-5-bromo-6-fluorooxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](F)[C@H](Br)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H22BrFO7/c28-21-23(36-27(32)19-14-8-3-9-15-19)22(35-26(31)18-12-6-2-7-13-18)20(34-24(21)29)16-33-25(30)17-10-4-1-5-11-17/h1-15,20-24H,16H2/t20-,21-,22+,23-,24-/m1/s1
InChIKeyJMXXJBLWGKKFOM-GNADVCDUSA-N
MW557.37 g/mol
LogP4.75
Rot. Bonds7

About [(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-5-bromo-6-fluorooxan-2-yl]methyl benzoate

[(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-5-bromo-6-fluorooxan-2-yl]methyl benzoate (PubChem CID 101034409) has the molecular formula C27H22BrFO7 and a molecular weight of 557.37 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-5-bromo-6-fluorooxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-5-bromo-6-fluorooxan-2-yl]methyl benzoate
PubChem CID101034409
Molecular FormulaC27H22BrFO7
Molecular Weight557.37 g/mol
Exact Mass556.05
IUPAC Name[(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-5-bromo-6-fluorooxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](F)[C@H](Br)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H22BrFO7/c28-21-23(36-27(32)19-14-8-3-9-15-19)22(35-26(31)18-12-6-2-7-13-18)20(34-24(21)29)16-33-25(30)17-10-4-1-5-11-17/h1-15,20-24H,16H2/t20-,21-,22+,23-,24-/m1/s1
InChIKeyJMXXJBLWGKKFOM-GNADVCDUSA-N
XLogP4.75
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.37
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-5-bromo-6-fluorooxan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-bromooxan-2-yl]methyl benzoate
CID 11006833
[(3S,4S,6S)-3,4,5-tribenzoyloxy-6-bromooxan-2-yl]methyl benzoate
CID 59760908
[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423691
(3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid
CID 69165848
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2R,3R,4S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 54395944
[(2R,5R)-5-amino-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 135073207
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423692
[(2R,3R,4R,5R)-4,5-dibenzoyloxy-6-bromo-3-fluorooxan-2-yl]methyl benzoate
CID 67119991
[(2R,3R,4S,6R)-3,4-dibenzoyloxy-6-bromooxan-2-yl]methyl benzoate
CID 70579927
[(4S)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 59915156

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-5-bromo-6-fluorooxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-5-bromo-6-fluorooxan-2-yl]methyl benzoate (CID 101034409) is [(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-5-bromo-6-fluorooxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-5-bromo-6-fluorooxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-5-bromo-6-fluorooxan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](F)[C@H](Br)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-5-bromo-6-fluorooxan-2-yl]methyl benzoate?
The InChIKey is JMXXJBLWGKKFOM-GNADVCDUSA-N. The full InChI is InChI=1S/C27H22BrFO7/c28-21-23(36-27(32)19-14-8-3-9-15-19)22(35-26(31)18-12-6-2-7-13-18)20(34-24(21)29)16-33-25(30)17-10-4-1-5-11-17/h1-15,20-24H,16H2/t20-,21-,22+,23-,24-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-5-bromo-6-fluorooxan-2-yl]methyl benzoate?
[(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-5-bromo-6-fluorooxan-2-yl]methyl benzoate has a molecular weight of 557.37 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-5-bromo-6-fluorooxan-2-yl]methyl benzoate is sourced from PubChem (CID 101034409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).