[(2R,3S)-2-benzoyloxy-1-hydroxy-5-oxopentan-3-yl] benzoate

C19H18O6 — CID 54381762

IUPAC[(2R,3S)-2-benzoyloxy-1-hydroxy-5-oxopentan-3-yl] benzoate
SMILESO=CC[C@H](OC(=O)c1ccccc1)[C@@H](CO)OC(=O)c1ccccc1
InChIInChI=1S/C19H18O6/c20-12-11-16(24-18(22)14-7-3-1-4-8-14)17(13-21)25-19(23)15-9-5-2-6-10-15/h1-10,12,16-17,21H,11,13H2/t16-,17+/m0/s1
InChIKeyVAKIVYAPPISQRI-DLBZAZTESA-N
MW342.35 g/mol
LogP2.02
Rot. Bonds8

About [(2R,3S)-2-benzoyloxy-1-hydroxy-5-oxopentan-3-yl] benzoate

[(2R,3S)-2-benzoyloxy-1-hydroxy-5-oxopentan-3-yl] benzoate (PubChem CID 54381762) has the molecular formula C19H18O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is [(2R,3S)-2-benzoyloxy-1-hydroxy-5-oxopentan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S)-2-benzoyloxy-1-hydroxy-5-oxopentan-3-yl] benzoate
PubChem CID54381762
Molecular FormulaC19H18O6
Molecular Weight342.35 g/mol
Exact Mass342.11
IUPAC Name[(2R,3S)-2-benzoyloxy-1-hydroxy-5-oxopentan-3-yl] benzoate
SMILESO=CC[C@H](OC(=O)c1ccccc1)[C@@H](CO)OC(=O)c1ccccc1
InChIInChI=1S/C19H18O6/c20-12-11-16(24-18(22)14-7-3-1-4-8-14)17(13-21)25-19(23)15-9-5-2-6-10-15/h1-10,12,16-17,21H,11,13H2/t16-,17+/m0/s1
InChIKeyVAKIVYAPPISQRI-DLBZAZTESA-N
XLogP2.02
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dihydroxy-1-oxobutan-2-yl) benzoate
CID 174516706
[(2R,3R,4R,5R)-2,5-diacetyloxy-4-benzoyloxy-1,6-dihydroxyhexan-3-yl] benzoate
CID 102154537
[(2S,3S)-1-hydroxy-3,7-dimethyloct-6-en-2-yl] benzoate
CID 102525258
[(2R,3R,4R,5R)-6-aminooxy-3,4,5-tribenzoyloxy-1-hydroxyhexan-2-yl] benzoate
CID 90294860
[(3S,4S)-4-hydroxyhexan-3-yl] benzoate
CID 101228669
[(2S)-1-hydroxy-3-phenylpropan-2-yl] benzoate
CID 71568607
(1-hydroxy-3-methoxypropan-2-yl) benzoate
CID 54162892
(6-benzoyloxy-4,5-dibenzyloctan-3-yl) benzoate
CID 141068159
[(2S,3R)-2,3-dibenzoyloxy-5-hydroxypentyl] benzoate
CID 71606155
[(2R)-4,4-difluoro-2-hydroperoxy-1-hydroxypentan-3-yl] benzoate
CID 89036015
(5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate
CID 126566908
(2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid
CID 171380866

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-benzoyloxy-1-hydroxy-5-oxopentan-3-yl] benzoate?
The IUPAC name of [(2R,3S)-2-benzoyloxy-1-hydroxy-5-oxopentan-3-yl] benzoate (CID 54381762) is [(2R,3S)-2-benzoyloxy-1-hydroxy-5-oxopentan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S)-2-benzoyloxy-1-hydroxy-5-oxopentan-3-yl] benzoate?
The canonical SMILES for [(2R,3S)-2-benzoyloxy-1-hydroxy-5-oxopentan-3-yl] benzoate is O=CC[C@H](OC(=O)c1ccccc1)[C@@H](CO)OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S)-2-benzoyloxy-1-hydroxy-5-oxopentan-3-yl] benzoate?
The InChIKey is VAKIVYAPPISQRI-DLBZAZTESA-N. The full InChI is InChI=1S/C19H18O6/c20-12-11-16(24-18(22)14-7-3-1-4-8-14)17(13-21)25-19(23)15-9-5-2-6-10-15/h1-10,12,16-17,21H,11,13H2/t16-,17+/m0/s1.
What are the key properties of [(2R,3S)-2-benzoyloxy-1-hydroxy-5-oxopentan-3-yl] benzoate?
[(2R,3S)-2-benzoyloxy-1-hydroxy-5-oxopentan-3-yl] benzoate has a molecular weight of 342.35 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-benzoyloxy-1-hydroxy-5-oxopentan-3-yl] benzoate is sourced from PubChem (CID 54381762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).