[(2S,4R,5S)-5-hydroxy-4-methyl-3-oxo-5-phenylpentan-2-yl] benzoate

C19H20O4 — CID 11001455

IUPAC[(2S,4R,5S)-5-hydroxy-4-methyl-3-oxo-5-phenylpentan-2-yl] benzoate
SMILESC[C@H](OC(=O)c1ccccc1)C(=O)[C@H](C)[C@H](O)c1ccccc1
InChIInChI=1S/C19H20O4/c1-13(18(21)15-9-5-3-6-10-15)17(20)14(2)23-19(22)16-11-7-4-8-12-16/h3-14,18,21H,1-2H3/t13-,14-,18-/m0/s1
InChIKeyNUHVDKSDYZTGJS-DEYYWGMASA-N
MW312.37 g/mol
LogP3.17
Rot. Bonds6

About [(2S,4R,5S)-5-hydroxy-4-methyl-3-oxo-5-phenylpentan-2-yl] benzoate

[(2S,4R,5S)-5-hydroxy-4-methyl-3-oxo-5-phenylpentan-2-yl] benzoate (PubChem CID 11001455) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is [(2S,4R,5S)-5-hydroxy-4-methyl-3-oxo-5-phenylpentan-2-yl] benzoate.

Molecular Properties

Compound Name[(2S,4R,5S)-5-hydroxy-4-methyl-3-oxo-5-phenylpentan-2-yl] benzoate
PubChem CID11001455
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name[(2S,4R,5S)-5-hydroxy-4-methyl-3-oxo-5-phenylpentan-2-yl] benzoate
SMILESC[C@H](OC(=O)c1ccccc1)C(=O)[C@H](C)[C@H](O)c1ccccc1
InChIInChI=1S/C19H20O4/c1-13(18(21)15-9-5-3-6-10-15)17(20)14(2)23-19(22)16-11-7-4-8-12-16/h3-14,18,21H,1-2H3/t13-,14-,18-/m0/s1
InChIKeyNUHVDKSDYZTGJS-DEYYWGMASA-N
XLogP3.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[hydroxy(phenyl)methyl] benzoate
CID 22715526
1-phenylethyl benzoate
CID 174857426
(1R,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-methyl-1-phenylpentan-3-one
CID 101072666
(3-benzoyloxy-2-methyl-1,3-diphenylpropyl) benzoate
CID 23126014
[(1S,2R)-2-amino-1-phenylpropyl] benzoate
CID 99718446
(2-methyl-3-oxo-1-phenylpropyl) benzoate
CID 122223711
(2S,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 12759347
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
(2R,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one
CID 11414229
[(1R)-3-methyl-1-phenylbutyl] benzoate
CID 15503412
[(1R,2S)-2-(methylamino)-1-phenylpropyl] benzoate
CID 162818343
(1R,2S,4S)-1-hydroxy-4-[(R)-hydroxy(phenyl)methyl]-2-methyl-1-phenylheptan-3-one
CID 177426345

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5S)-5-hydroxy-4-methyl-3-oxo-5-phenylpentan-2-yl] benzoate?
The IUPAC name of [(2S,4R,5S)-5-hydroxy-4-methyl-3-oxo-5-phenylpentan-2-yl] benzoate (CID 11001455) is [(2S,4R,5S)-5-hydroxy-4-methyl-3-oxo-5-phenylpentan-2-yl] benzoate.
What is the SMILES notation for [(2S,4R,5S)-5-hydroxy-4-methyl-3-oxo-5-phenylpentan-2-yl] benzoate?
The canonical SMILES for [(2S,4R,5S)-5-hydroxy-4-methyl-3-oxo-5-phenylpentan-2-yl] benzoate is C[C@H](OC(=O)c1ccccc1)C(=O)[C@H](C)[C@H](O)c1ccccc1.
What is the InChIKey of [(2S,4R,5S)-5-hydroxy-4-methyl-3-oxo-5-phenylpentan-2-yl] benzoate?
The InChIKey is NUHVDKSDYZTGJS-DEYYWGMASA-N. The full InChI is InChI=1S/C19H20O4/c1-13(18(21)15-9-5-3-6-10-15)17(20)14(2)23-19(22)16-11-7-4-8-12-16/h3-14,18,21H,1-2H3/t13-,14-,18-/m0/s1.
What are the key properties of [(2S,4R,5S)-5-hydroxy-4-methyl-3-oxo-5-phenylpentan-2-yl] benzoate?
[(2S,4R,5S)-5-hydroxy-4-methyl-3-oxo-5-phenylpentan-2-yl] benzoate has a molecular weight of 312.37 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5S)-5-hydroxy-4-methyl-3-oxo-5-phenylpentan-2-yl] benzoate is sourced from PubChem (CID 11001455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).