[(2R,5S)-1,5-dihydroxyhexan-2-yl] benzoate

C13H18O4 — CID 142707131

IUPAC[(2R,5S)-1,5-dihydroxyhexan-2-yl] benzoate
SMILESC[C@H](O)CC[C@H](CO)OC(=O)c1ccccc1
InChIInChI=1S/C13H18O4/c1-10(15)7-8-12(9-14)17-13(16)11-5-3-2-4-6-11/h2-6,10,12,14-15H,7-9H2,1H3/t10-,12+/m0/s1
InChIKeyOENRCOVSXULTGW-CMPLNLGQSA-N
MW238.28 g/mol
LogP1.37
Rot. Bonds6

About [(2R,5S)-1,5-dihydroxyhexan-2-yl] benzoate

[(2R,5S)-1,5-dihydroxyhexan-2-yl] benzoate (PubChem CID 142707131) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is [(2R,5S)-1,5-dihydroxyhexan-2-yl] benzoate.

Molecular Properties

Compound Name[(2R,5S)-1,5-dihydroxyhexan-2-yl] benzoate
PubChem CID142707131
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name[(2R,5S)-1,5-dihydroxyhexan-2-yl] benzoate
SMILESC[C@H](O)CC[C@H](CO)OC(=O)c1ccccc1
InChIInChI=1S/C13H18O4/c1-10(15)7-8-12(9-14)17-13(16)11-5-3-2-4-6-11/h2-6,10,12,14-15H,7-9H2,1H3/t10-,12+/m0/s1
InChIKeyOENRCOVSXULTGW-CMPLNLGQSA-N
XLogP1.37
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1-hydroxy-3-methoxypropan-2-yl) benzoate
CID 54162892
[(2S)-1-hydroxy-3-phenylpropan-2-yl] benzoate
CID 71568607
5-benzoyloxyheptan-2-yl benzoate
CID 21302116
1-phenylethyl benzoate
CID 174857426
1-hydroxypentan-3-yl benzoate
CID 66896563
(6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate
CID 66727849
methyl benzoate;2-methylpropan-1-ol
CID 69407319
1,3-dihydroxypropyl benzoate;methoxymethane
CID 175588671
(5-benzoyloxy-7-ethylnonan-2-yl) benzoate
CID 141062634
1-hydroxybutyl benzoate
CID 23042733
[(2S)-pentan-2-yl] benzoate
CID 101019298
[(2S)-2-benzoyloxy-3-methoxypropyl] benzoate
CID 14483657

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-1,5-dihydroxyhexan-2-yl] benzoate?
The IUPAC name of [(2R,5S)-1,5-dihydroxyhexan-2-yl] benzoate (CID 142707131) is [(2R,5S)-1,5-dihydroxyhexan-2-yl] benzoate.
What is the SMILES notation for [(2R,5S)-1,5-dihydroxyhexan-2-yl] benzoate?
The canonical SMILES for [(2R,5S)-1,5-dihydroxyhexan-2-yl] benzoate is C[C@H](O)CC[C@H](CO)OC(=O)c1ccccc1.
What is the InChIKey of [(2R,5S)-1,5-dihydroxyhexan-2-yl] benzoate?
The InChIKey is OENRCOVSXULTGW-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H18O4/c1-10(15)7-8-12(9-14)17-13(16)11-5-3-2-4-6-11/h2-6,10,12,14-15H,7-9H2,1H3/t10-,12+/m0/s1.
What are the key properties of [(2R,5S)-1,5-dihydroxyhexan-2-yl] benzoate?
[(2R,5S)-1,5-dihydroxyhexan-2-yl] benzoate has a molecular weight of 238.28 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-1,5-dihydroxyhexan-2-yl] benzoate is sourced from PubChem (CID 142707131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).