[(2S,4R)-2,4-dihydroxy-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl] benzoate

C17H24O6 — CID 11484150

IUPAC[(2S,4R)-2,4-dihydroxy-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl] benzoate
SMILESCC(C)(C)OC(=O)C[C@H](O)C[C@H](O)COC(=O)c1ccccc1
InChIInChI=1S/C17H24O6/c1-17(2,3)23-15(20)10-13(18)9-14(19)11-22-16(21)12-7-5-4-6-8-12/h4-8,13-14,18-19H,9-11H2,1-3H3/t13-,14+/m1/s1
InChIKeyAHXYUJKKWJLJCS-KGLIPLIRSA-N
MW324.37 g/mol
LogP1.69
Rot. Bonds7

About [(2S,4R)-2,4-dihydroxy-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl] benzoate

[(2S,4R)-2,4-dihydroxy-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl] benzoate (PubChem CID 11484150) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is [(2S,4R)-2,4-dihydroxy-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl] benzoate.

Molecular Properties

Compound Name[(2S,4R)-2,4-dihydroxy-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl] benzoate
PubChem CID11484150
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name[(2S,4R)-2,4-dihydroxy-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl] benzoate
SMILESCC(C)(C)OC(=O)C[C@H](O)C[C@H](O)COC(=O)c1ccccc1
InChIInChI=1S/C17H24O6/c1-17(2,3)23-15(20)10-13(18)9-14(19)11-22-16(21)12-7-5-4-6-8-12/h4-8,13-14,18-19H,9-11H2,1-3H3/t13-,14+/m1/s1
InChIKeyAHXYUJKKWJLJCS-KGLIPLIRSA-N
XLogP1.69
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S,4R)-2,4-dihydroxy-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl] benzoate with MolForge

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Related Compounds

[2-hydroxy-3-(2-iodopropan-2-yloxy)propyl] benzoate
CID 166949518
tert-butyl 6-amino-3,5-dihydroxyhexanoate
CID 87112903
[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] benzoate
CID 54296810
[(2S)-3-bromo-2-hydroxypropyl] benzoate
CID 102158882
[(2R)-3-bromo-2-hydroxypropyl] benzoate
CID 102180802
benzenesulfonic acid;(2,4-dihydroxy-6-methylheptyl) benzoate
CID 174781773
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
[(2R,4S)-4,5-diacetyloxy-2-hydroxypentyl] benzoate
CID 20598918
(2S,4R)-5-benzoyloxy-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 11245491
CID 162139404
CID 162139404
(3R,5S)-3,5-dihydroxy-1,7-diphenylheptane-1,7-dione
CID 57327357
[2,2-bis(benzoyloxymethyl)-3-methylbutyl] benzoate
CID 21302031

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2,4-dihydroxy-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl] benzoate?
The IUPAC name of [(2S,4R)-2,4-dihydroxy-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl] benzoate (CID 11484150) is [(2S,4R)-2,4-dihydroxy-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl] benzoate.
What is the SMILES notation for [(2S,4R)-2,4-dihydroxy-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl] benzoate?
The canonical SMILES for [(2S,4R)-2,4-dihydroxy-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl] benzoate is CC(C)(C)OC(=O)C[C@H](O)C[C@H](O)COC(=O)c1ccccc1.
What is the InChIKey of [(2S,4R)-2,4-dihydroxy-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl] benzoate?
The InChIKey is AHXYUJKKWJLJCS-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H24O6/c1-17(2,3)23-15(20)10-13(18)9-14(19)11-22-16(21)12-7-5-4-6-8-12/h4-8,13-14,18-19H,9-11H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of [(2S,4R)-2,4-dihydroxy-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl] benzoate?
[(2S,4R)-2,4-dihydroxy-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl] benzoate has a molecular weight of 324.37 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2,4-dihydroxy-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl] benzoate is sourced from PubChem (CID 11484150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).