[(2S,5S)-2,5-dimethyl-4-oxo-6-phenylmethoxyhexyl] acetate

C17H24O4 — CID 10039995

IUPAC[(2S,5S)-2,5-dimethyl-4-oxo-6-phenylmethoxyhexyl] acetate
SMILESCC(=O)OC[C@@H](C)CC(=O)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C17H24O4/c1-13(10-21-15(3)18)9-17(19)14(2)11-20-12-16-7-5-4-6-8-16/h4-8,13-14H,9-12H2,1-3H3/t13-,14-/m0/s1
InChIKeyWFLPXDKWCHDBJE-KBPBESRZSA-N
MW292.37 g/mol
LogP3.00
Rot. Bonds9

About [(2S,5S)-2,5-dimethyl-4-oxo-6-phenylmethoxyhexyl] acetate

[(2S,5S)-2,5-dimethyl-4-oxo-6-phenylmethoxyhexyl] acetate (PubChem CID 10039995) has the molecular formula C17H24O4 and a molecular weight of 292.37 g/mol. Its IUPAC name is [(2S,5S)-2,5-dimethyl-4-oxo-6-phenylmethoxyhexyl] acetate.

Molecular Properties

Compound Name[(2S,5S)-2,5-dimethyl-4-oxo-6-phenylmethoxyhexyl] acetate
PubChem CID10039995
Molecular FormulaC17H24O4
Molecular Weight292.37 g/mol
Exact Mass292.17
IUPAC Name[(2S,5S)-2,5-dimethyl-4-oxo-6-phenylmethoxyhexyl] acetate
SMILESCC(=O)OC[C@@H](C)CC(=O)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C17H24O4/c1-13(10-21-15(3)18)9-17(19)14(2)11-20-12-16-7-5-4-6-8-16/h4-8,13-14H,9-12H2,1-3H3/t13-,14-/m0/s1
InChIKeyWFLPXDKWCHDBJE-KBPBESRZSA-N
XLogP3.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-3-hydroxy-2-methylpropyl] (2R)-2-methyl-3-phenylmethoxypropanoate
CID 10264907
(2S)-5-methyl-2-(methylamino)-6-phenylmethoxyhexan-3-one
CID 165471121
5-methyl-2-(methylamino)-6-phenylmethoxyhexan-3-one
CID 165471083
3-amino-4-phenylmethoxybutan-2-one
CID 3355727
(2R)-2-methyl-1-phenyl-3-phenylmethoxypropan-1-one
CID 12630921
[(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate
CID 101133703
[(2R)-2-[[(1S)-1-phenylethyl]amino]-3-phenylmethoxypropyl] acetate
CID 11110232
(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanoic acid
CID 11459012
(3S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenylmethoxybutan-2-one
CID 10860440
benzyl acetate
CID 8785
[(2R,4S)-5-acetyloxy-2,4-dimethyl-3-phenylmethoxypentyl] acetate
CID 10853279
methyl 2-(2-methylpropanoylamino)-3-phenylmethoxypropanoate
CID 23559272

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-2,5-dimethyl-4-oxo-6-phenylmethoxyhexyl] acetate?
The IUPAC name of [(2S,5S)-2,5-dimethyl-4-oxo-6-phenylmethoxyhexyl] acetate (CID 10039995) is [(2S,5S)-2,5-dimethyl-4-oxo-6-phenylmethoxyhexyl] acetate.
What is the SMILES notation for [(2S,5S)-2,5-dimethyl-4-oxo-6-phenylmethoxyhexyl] acetate?
The canonical SMILES for [(2S,5S)-2,5-dimethyl-4-oxo-6-phenylmethoxyhexyl] acetate is CC(=O)OC[C@@H](C)CC(=O)[C@@H](C)COCc1ccccc1.
What is the InChIKey of [(2S,5S)-2,5-dimethyl-4-oxo-6-phenylmethoxyhexyl] acetate?
The InChIKey is WFLPXDKWCHDBJE-KBPBESRZSA-N. The full InChI is InChI=1S/C17H24O4/c1-13(10-21-15(3)18)9-17(19)14(2)11-20-12-16-7-5-4-6-8-16/h4-8,13-14H,9-12H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of [(2S,5S)-2,5-dimethyl-4-oxo-6-phenylmethoxyhexyl] acetate?
[(2S,5S)-2,5-dimethyl-4-oxo-6-phenylmethoxyhexyl] acetate has a molecular weight of 292.37 g/mol, XLogP of 3.00, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-2,5-dimethyl-4-oxo-6-phenylmethoxyhexyl] acetate is sourced from PubChem (CID 10039995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).