[(2R,3R)-2,3-dihydroxy-3-[(2R)-5-oxo-2H-furan-2-yl]propyl] benzoate

C14H14O6 — CID 46189048

IUPAC[(2R,3R)-2,3-dihydroxy-3-[(2R)-5-oxo-2H-furan-2-yl]propyl] benzoate
SMILESO=C1C=C[C@H]([C@H](O)[C@H](O)COC(=O)c2ccccc2)O1
InChIInChI=1S/C14H14O6/c15-10(13(17)11-6-7-12(16)20-11)8-19-14(18)9-4-2-1-3-5-9/h1-7,10-11,13,15,17H,8H2/t10-,11-,13-/m1/s1
InChIKeyOMBJPPVMYMXQLK-NQBHXWOUSA-N
MW278.26 g/mol
LogP0.05
Rot. Bonds5

About [(2R,3R)-2,3-dihydroxy-3-[(2R)-5-oxo-2H-furan-2-yl]propyl] benzoate

[(2R,3R)-2,3-dihydroxy-3-[(2R)-5-oxo-2H-furan-2-yl]propyl] benzoate (PubChem CID 46189048) has the molecular formula C14H14O6 and a molecular weight of 278.26 g/mol. Its IUPAC name is [(2R,3R)-2,3-dihydroxy-3-[(2R)-5-oxo-2H-furan-2-yl]propyl] benzoate.

Molecular Properties

Compound Name[(2R,3R)-2,3-dihydroxy-3-[(2R)-5-oxo-2H-furan-2-yl]propyl] benzoate
PubChem CID46189048
Molecular FormulaC14H14O6
Molecular Weight278.26 g/mol
Exact Mass278.08
IUPAC Name[(2R,3R)-2,3-dihydroxy-3-[(2R)-5-oxo-2H-furan-2-yl]propyl] benzoate
SMILESO=C1C=C[C@H]([C@H](O)[C@H](O)COC(=O)c2ccccc2)O1
InChIInChI=1S/C14H14O6/c15-10(13(17)11-6-7-12(16)20-11)8-19-14(18)9-4-2-1-3-5-9/h1-7,10-11,13,15,17H,8H2/t10-,11-,13-/m1/s1
InChIKeyOMBJPPVMYMXQLK-NQBHXWOUSA-N
XLogP0.05
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2R,3R)-2,3-dihydroxy-3-[(2R)-5-oxo-2H-furan-2-yl]propyl] benzoate with MolForge

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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
(2S)-2-[(1S)-1-(4-bromophenyl)-3-oxo-3-phenylpropyl]-2H-furan-5-one
CID 54671653
(2S)-2-[(1S)-1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]-2H-furan-5-one
CID 54671650
methane;[(2S,3R)-4,4,4-trifluoro-2,3-dihydroxybutyl] benzoate;(2S,3R)-1,1,1-trifluoropentane-2,3-diol
CID 157079554
[(2R,3E)-2-hydroxy-3-(5-oxofuran-2-ylidene)propyl] benzoate
CID 102328631
[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-phenylpropyl] benzoate
CID 102251622
[3-(benzoyloxymethyl)-2-benzyl-4-phenylbutyl] benzoate
CID 141068150
[(2R)-3-bromo-2-hydroxypropyl] benzoate
CID 102180802
[(2S)-3-bromo-2-hydroxypropyl] benzoate
CID 102158882
[2-(4,4-difluoro-3-hydroxy-5-oxooxolan-2-yl)-2-hydroxyethyl] benzoate
CID 91479274

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2,3-dihydroxy-3-[(2R)-5-oxo-2H-furan-2-yl]propyl] benzoate?
The IUPAC name of [(2R,3R)-2,3-dihydroxy-3-[(2R)-5-oxo-2H-furan-2-yl]propyl] benzoate (CID 46189048) is [(2R,3R)-2,3-dihydroxy-3-[(2R)-5-oxo-2H-furan-2-yl]propyl] benzoate.
What is the SMILES notation for [(2R,3R)-2,3-dihydroxy-3-[(2R)-5-oxo-2H-furan-2-yl]propyl] benzoate?
The canonical SMILES for [(2R,3R)-2,3-dihydroxy-3-[(2R)-5-oxo-2H-furan-2-yl]propyl] benzoate is O=C1C=C[C@H]([C@H](O)[C@H](O)COC(=O)c2ccccc2)O1.
What is the InChIKey of [(2R,3R)-2,3-dihydroxy-3-[(2R)-5-oxo-2H-furan-2-yl]propyl] benzoate?
The InChIKey is OMBJPPVMYMXQLK-NQBHXWOUSA-N. The full InChI is InChI=1S/C14H14O6/c15-10(13(17)11-6-7-12(16)20-11)8-19-14(18)9-4-2-1-3-5-9/h1-7,10-11,13,15,17H,8H2/t10-,11-,13-/m1/s1.
What are the key properties of [(2R,3R)-2,3-dihydroxy-3-[(2R)-5-oxo-2H-furan-2-yl]propyl] benzoate?
[(2R,3R)-2,3-dihydroxy-3-[(2R)-5-oxo-2H-furan-2-yl]propyl] benzoate has a molecular weight of 278.26 g/mol, XLogP of 0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2,3-dihydroxy-3-[(2R)-5-oxo-2H-furan-2-yl]propyl] benzoate is sourced from PubChem (CID 46189048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).