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

C20H18BrFO5 — CID 59583577

IUPAC[(3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
SMILESC[C@@]1(F)[C@H](OC(=O)c2ccccc2)C(COC(=O)c2ccccc2)O[C@@H]1Br
InChIInChI=1S/C20H18BrFO5/c1-20(22)16(27-18(24)14-10-6-3-7-11-14)15(26-19(20)21)12-25-17(23)13-8-4-2-5-9-13/h2-11,15-16,19H,12H2,1H3/t15?,16-,19+,20-/m1/s1
InChIKeyBXKUNDXPWMNAMP-PWDJPSRWSA-N
MW437.26 g/mol
LogP3.92
Rot. Bonds5

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

[(3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 59583577) has the molecular formula C20H18BrFO5 and a molecular weight of 437.26 g/mol. Its IUPAC name is [(3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
PubChem CID59583577
Molecular FormulaC20H18BrFO5
Molecular Weight437.26 g/mol
Exact Mass436.03
IUPAC Name[(3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
SMILESC[C@@]1(F)[C@H](OC(=O)c2ccccc2)C(COC(=O)c2ccccc2)O[C@@H]1Br
InChIInChI=1S/C20H18BrFO5/c1-20(22)16(27-18(24)14-10-6-3-7-11-14)15(26-19(20)21)12-25-17(23)13-8-4-2-5-9-13/h2-11,15-16,19H,12H2,1H3/t15?,16-,19+,20-/m1/s1
InChIKeyBXKUNDXPWMNAMP-PWDJPSRWSA-N
XLogP3.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.26
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 53305815
[(2R,3R,4R,5R)-5-acetyloxy-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 90333374
(3-benzoyloxy-4-fluoro-4-methyl-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate
CID 118930469
(3-benzoyloxy-4-fluoro-4-methyl-5-pentyloxolan-2-yl)methyl benzoate
CID 130403763
[(2R,3R,5R)-3,5-dibenzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate
CID 141214431
[(2R,3R,5R)-3-benzoyloxy-4,4-difluoro-5-hydroxyoxolan-2-yl]methyl benzoate
CID 15673520
[(2R,3R,4R,5R)-3-benzoyloxy-4,5-dihydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 141094005
[(3R,4R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 126657092
[(3R,5S)-3,4,5-tribenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 91324397
[(2R)-3-benzoyloxy-4,4-difluoro-5-oxooxolan-2-yl]methyl benzoate
CID 45038807
[(2R,3R,6S)-3-benzoyloxy-4,4-difluoro-6-methoxyoxan-2-yl]methyl benzoate
CID 11729190
[(2S,3S,4S,5S)-3-benzoyloxy-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 138059397

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate?
The IUPAC name of [(3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate (CID 59583577) is [(3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate?
The canonical SMILES for [(3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate is C[C@@]1(F)[C@H](OC(=O)c2ccccc2)C(COC(=O)c2ccccc2)O[C@@H]1Br.
What is the InChIKey of [(3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate?
The InChIKey is BXKUNDXPWMNAMP-PWDJPSRWSA-N. The full InChI is InChI=1S/C20H18BrFO5/c1-20(22)16(27-18(24)14-10-6-3-7-11-14)15(26-19(20)21)12-25-17(23)13-8-4-2-5-9-13/h2-11,15-16,19H,12H2,1H3/t15?,16-,19+,20-/m1/s1.
What are the key properties of [(3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate?
[(3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate has a molecular weight of 437.26 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 59583577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).