[(2R,3R,4R)-3-benzoyloxy-4-hydroxy-1-oxopentan-2-yl] benzoate

C19H18O6 — CID 54253557

IUPAC[(2R,3R,4R)-3-benzoyloxy-4-hydroxy-1-oxopentan-2-yl] benzoate
SMILESC[C@@H](O)[C@@H](OC(=O)c1ccccc1)[C@H](C=O)OC(=O)c1ccccc1
InChIInChI=1S/C19H18O6/c1-13(21)17(25-19(23)15-10-6-3-7-11-15)16(12-20)24-18(22)14-8-4-2-5-9-14/h2-13,16-17,21H,1H3/t13-,16+,17-/m1/s1
InChIKeyQYLHRWHNSIVCGZ-XOKHGSTOSA-N
MW342.35 g/mol
LogP2.02
Rot. Bonds7

About [(2R,3R,4R)-3-benzoyloxy-4-hydroxy-1-oxopentan-2-yl] benzoate

[(2R,3R,4R)-3-benzoyloxy-4-hydroxy-1-oxopentan-2-yl] benzoate (PubChem CID 54253557) has the molecular formula C19H18O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is [(2R,3R,4R)-3-benzoyloxy-4-hydroxy-1-oxopentan-2-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R)-3-benzoyloxy-4-hydroxy-1-oxopentan-2-yl] benzoate
PubChem CID54253557
Molecular FormulaC19H18O6
Molecular Weight342.35 g/mol
Exact Mass342.11
IUPAC Name[(2R,3R,4R)-3-benzoyloxy-4-hydroxy-1-oxopentan-2-yl] benzoate
SMILESC[C@@H](O)[C@@H](OC(=O)c1ccccc1)[C@H](C=O)OC(=O)c1ccccc1
InChIInChI=1S/C19H18O6/c1-13(21)17(25-19(23)15-10-6-3-7-11-15)16(12-20)24-18(22)14-8-4-2-5-9-14/h2-13,16-17,21H,1H3/t13-,16+,17-/m1/s1
InChIKeyQYLHRWHNSIVCGZ-XOKHGSTOSA-N
XLogP2.02
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
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

[(2R,3R,4R)-3,4-dibenzoyloxy-2-hydroxy-5-oxopentyl] benzoate
CID 20599066
(3,4-dihydroxy-1-oxobutan-2-yl) benzoate
CID 174516706
[(2R,3S,4R,5S)-6-azido-3,4-dibenzoyloxy-5,6-dihydroxy-1-oxohexan-2-yl] benzoate
CID 174641728
1-formamidoethyl benzoate
CID 175311780
(2-methyl-3-oxo-1-phenylpropyl) benzoate
CID 122223711
[4,5-bis(methoxymethoxy)-6-oxohex-1-en-3-yl] benzoate
CID 542490
(3-benzoyloxy-4-methylpentan-2-yl) benzoate
CID 14043639
1-ethylsulfanylethyl benzoate
CID 132576408
[(2R,3R,4S,5R)-3,5-dibenzoyloxy-2-hydroxy-6-oxo-4-(3-phenyl-2-sulfanylpropoxy)hexyl] benzoate
CID 175332056
(3-benzoyloxy-2-methyl-1,3-diphenylpropyl) benzoate
CID 23126014
(2S,3R)-3-acetyloxy-2-benzoyloxybutanoic acid
CID 132579135
[(2R,3S,4S,5S)-6-methoxy-3,5-dimethyl-1,6-dioxo-4-triethylsilyloxyhexan-2-yl] benzoate
CID 10093737

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-3-benzoyloxy-4-hydroxy-1-oxopentan-2-yl] benzoate?
The IUPAC name of [(2R,3R,4R)-3-benzoyloxy-4-hydroxy-1-oxopentan-2-yl] benzoate (CID 54253557) is [(2R,3R,4R)-3-benzoyloxy-4-hydroxy-1-oxopentan-2-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R)-3-benzoyloxy-4-hydroxy-1-oxopentan-2-yl] benzoate?
The canonical SMILES for [(2R,3R,4R)-3-benzoyloxy-4-hydroxy-1-oxopentan-2-yl] benzoate is C[C@@H](O)[C@@H](OC(=O)c1ccccc1)[C@H](C=O)OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4R)-3-benzoyloxy-4-hydroxy-1-oxopentan-2-yl] benzoate?
The InChIKey is QYLHRWHNSIVCGZ-XOKHGSTOSA-N. The full InChI is InChI=1S/C19H18O6/c1-13(21)17(25-19(23)15-10-6-3-7-11-15)16(12-20)24-18(22)14-8-4-2-5-9-14/h2-13,16-17,21H,1H3/t13-,16+,17-/m1/s1.
What are the key properties of [(2R,3R,4R)-3-benzoyloxy-4-hydroxy-1-oxopentan-2-yl] benzoate?
[(2R,3R,4R)-3-benzoyloxy-4-hydroxy-1-oxopentan-2-yl] benzoate has a molecular weight of 342.35 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-3-benzoyloxy-4-hydroxy-1-oxopentan-2-yl] benzoate is sourced from PubChem (CID 54253557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).