[3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] 4-methoxybenzoate

C13H14BrFO6 — CID 134522291

IUPAC[3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC2OC(CO)C(O)C2(F)Br)cc1
InChIInChI=1S/C13H14BrFO6/c1-19-8-4-2-7(3-5-8)11(18)21-12-13(14,15)10(17)9(6-16)20-12/h2-5,9-10,12,16-17H,6H2,1H3
InChIKeyLGPJMPPSYWKMJT-UHFFFAOYSA-N
MW365.15 g/mol
LogP0.99
Rot. Bonds4

About [3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] 4-methoxybenzoate

[3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] 4-methoxybenzoate (PubChem CID 134522291) has the molecular formula C13H14BrFO6 and a molecular weight of 365.15 g/mol. Its IUPAC name is [3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] 4-methoxybenzoate
PubChem CID134522291
Molecular FormulaC13H14BrFO6
Molecular Weight365.15 g/mol
Exact Mass364.00
IUPAC Name[3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC2OC(CO)C(O)C2(F)Br)cc1
InChIInChI=1S/C13H14BrFO6/c1-19-8-4-2-7(3-5-8)11(18)21-12-13(14,15)10(17)9(6-16)20-12/h2-5,9-10,12,16-17H,6H2,1H3
InChIKeyLGPJMPPSYWKMJT-UHFFFAOYSA-N
XLogP0.99
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.15
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl] 4-methylbenzoate
CID 91564129
[(3S,4R,5R)-3-bromo-5-ethyl-3-fluoro-4-methyloxolan-2-yl] benzoate
CID 126629638
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl] 4-methoxybenzoate
CID 10746466
[(3aR,6aR)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;ethane
CID 123797725
[(2R,3S,4R,5R,6R)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-[(4-methoxyphenyl)methoxy]oxan-3-yl] benzoate
CID 102573418
[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 4-methylbenzoate
CID 174674643
[(2S,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(bromomethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl] 4-methoxybenzoate
CID 10842313
[(2R,3R,4S,5R,6S)-2-butyl-4,5-dihydroxy-6-methoxyoxan-3-yl] 4-methoxybenzoate
CID 10882752
[(2S,3S,6R)-6-methoxy-2-[2-[(2R,3R,6S)-6-methoxy-3-(4-methoxybenzoyl)oxy-3,6-dihydro-2H-pyran-2-yl]ethyl]-3,6-dihydro-2H-pyran-3-yl] 4-methoxybenzoate
CID 12965309
[(1R,2R,4S,5R,6R)-4-butyl-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl] 4-methoxybenzoate
CID 102509912
[(1S,2S,4R,5R,6S)-4-butyl-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl] 4-methoxybenzoate
CID 11131497
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-methoxybenzoate
CID 122219984

Frequently Asked Questions

What is the IUPAC name of [3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] 4-methoxybenzoate?
The IUPAC name of [3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] 4-methoxybenzoate (CID 134522291) is [3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] 4-methoxybenzoate.
What is the SMILES notation for [3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] 4-methoxybenzoate?
The canonical SMILES for [3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] 4-methoxybenzoate is COc1ccc(C(=O)OC2OC(CO)C(O)C2(F)Br)cc1.
What is the InChIKey of [3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] 4-methoxybenzoate?
The InChIKey is LGPJMPPSYWKMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFO6/c1-19-8-4-2-7(3-5-8)11(18)21-12-13(14,15)10(17)9(6-16)20-12/h2-5,9-10,12,16-17H,6H2,1H3.
What are the key properties of [3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] 4-methoxybenzoate?
[3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] 4-methoxybenzoate has a molecular weight of 365.15 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] 4-methoxybenzoate is sourced from PubChem (CID 134522291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).