[(2R)-4-fluoro-3-formyloxy-2,5-dihydroxypentyl] benzoate

C13H15FO6 — CID 90346841

IUPAC[(2R)-4-fluoro-3-formyloxy-2,5-dihydroxypentyl] benzoate
SMILESO=COC(C(F)CO)[C@H](O)COC(=O)c1ccccc1
InChIInChI=1S/C13H15FO6/c14-10(6-15)12(20-8-16)11(17)7-19-13(18)9-4-2-1-3-5-9/h1-5,8,10-12,15,17H,6-7H2/t10?,11-,12?/m1/s1
InChIKeyKWZAZEFVUWJKEC-MOENNCHZSA-N
MW286.25 g/mol
LogP0.08
Rot. Bonds8

About [(2R)-4-fluoro-3-formyloxy-2,5-dihydroxypentyl] benzoate

[(2R)-4-fluoro-3-formyloxy-2,5-dihydroxypentyl] benzoate (PubChem CID 90346841) has the molecular formula C13H15FO6 and a molecular weight of 286.25 g/mol. Its IUPAC name is [(2R)-4-fluoro-3-formyloxy-2,5-dihydroxypentyl] benzoate.

Molecular Properties

Compound Name[(2R)-4-fluoro-3-formyloxy-2,5-dihydroxypentyl] benzoate
PubChem CID90346841
Molecular FormulaC13H15FO6
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Name[(2R)-4-fluoro-3-formyloxy-2,5-dihydroxypentyl] benzoate
SMILESO=COC(C(F)CO)[C@H](O)COC(=O)c1ccccc1
InChIInChI=1S/C13H15FO6/c14-10(6-15)12(20-8-16)11(17)7-19-13(18)9-4-2-1-3-5-9/h1-5,8,10-12,15,17H,6-7H2/t10?,11-,12?/m1/s1
InChIKeyKWZAZEFVUWJKEC-MOENNCHZSA-N
XLogP0.08
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
[(2R,3R,4R,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 14018806
[(2S,3R,4S,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 24838313
[(2R,3R,4R)-3,4-dibenzoyloxy-2-hydroxy-5-oxopentyl] benzoate
CID 20599066
[(2R,3S,4R,5S)-3,5,6-tribenzoyloxy-2,4-dihydroxyhexyl] benzoate
CID 162881363
[(2R,3R,4R)-3,4-dibenzoyloxy-5,5-bis(benzylsulfanyl)-2-hydroxypentyl] benzoate
CID 10941494
[(E)-2-hydroxypent-3-enyl] benzoate
CID 101488122
methane;[(2S,3R)-4,4,4-trifluoro-2,3-dihydroxybutyl] benzoate;(2S,3R)-1,1,1-trifluoropentane-2,3-diol
CID 157079554
[(2S,4S)-3-benzoyloxy-2-chloro-4-fluoro-5-oxopentyl] benzoate
CID 146406682
2,3-dihydroxypropyl benzoate dibenzoate
CID 20976561
(3-fluoro-2-methylpentyl) benzoate
CID 90717890
2,3-dihydroxypropanoyl benzoate
CID 87057662

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-fluoro-3-formyloxy-2,5-dihydroxypentyl] benzoate?
The IUPAC name of [(2R)-4-fluoro-3-formyloxy-2,5-dihydroxypentyl] benzoate (CID 90346841) is [(2R)-4-fluoro-3-formyloxy-2,5-dihydroxypentyl] benzoate.
What is the SMILES notation for [(2R)-4-fluoro-3-formyloxy-2,5-dihydroxypentyl] benzoate?
The canonical SMILES for [(2R)-4-fluoro-3-formyloxy-2,5-dihydroxypentyl] benzoate is O=COC(C(F)CO)[C@H](O)COC(=O)c1ccccc1.
What is the InChIKey of [(2R)-4-fluoro-3-formyloxy-2,5-dihydroxypentyl] benzoate?
The InChIKey is KWZAZEFVUWJKEC-MOENNCHZSA-N. The full InChI is InChI=1S/C13H15FO6/c14-10(6-15)12(20-8-16)11(17)7-19-13(18)9-4-2-1-3-5-9/h1-5,8,10-12,15,17H,6-7H2/t10?,11-,12?/m1/s1.
What are the key properties of [(2R)-4-fluoro-3-formyloxy-2,5-dihydroxypentyl] benzoate?
[(2R)-4-fluoro-3-formyloxy-2,5-dihydroxypentyl] benzoate has a molecular weight of 286.25 g/mol, XLogP of 0.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-fluoro-3-formyloxy-2,5-dihydroxypentyl] benzoate is sourced from PubChem (CID 90346841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).