[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-oxo-2,3-diphenylpropanoate

C25H30O3 — CID 124767999

IUPAC[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-oxo-2,3-diphenylpropanoate
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)[C@H](C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H30O3/c1-17(2)21-15-14-18(3)16-22(21)28-25(27)23(19-10-6-4-7-11-19)24(26)20-12-8-5-9-13-20/h4-13,17-18,21-23H,14-16H2,1-3H3/t18-,21-,22+,23+/m1/s1
InChIKeyKDOGLUYAIRIKLJ-QQUTXWOLSA-N
MW378.51 g/mol
LogP5.66
Rot. Bonds6

About [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-oxo-2,3-diphenylpropanoate

[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-oxo-2,3-diphenylpropanoate (PubChem CID 124767999) has the molecular formula C25H30O3 and a molecular weight of 378.51 g/mol. Its IUPAC name is [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-oxo-2,3-diphenylpropanoate.

Molecular Properties

Compound Name[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-oxo-2,3-diphenylpropanoate
PubChem CID124767999
Molecular FormulaC25H30O3
Molecular Weight378.51 g/mol
Exact Mass378.22
IUPAC Name[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-oxo-2,3-diphenylpropanoate
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)[C@H](C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H30O3/c1-17(2)21-15-14-18(3)16-22(21)28-25(27)23(19-10-6-4-7-11-19)24(26)20-12-8-5-9-13-20/h4-13,17-18,21-23H,14-16H2,1-3H3/t18-,21-,22+,23+/m1/s1
InChIKeyKDOGLUYAIRIKLJ-QQUTXWOLSA-N
XLogP5.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-oxo-2,3-diphenylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) 3-oxo-2,3-diphenylpropanoate
CID 2750815
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate
CID 124836317
[(2R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methyl-3-phenylbutanoate
CID 59897726
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzhydryl-3-oxobutanoate
CID 7054395
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
CID 10151109
[(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
CID 91485189
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]butanoate
CID 101214247
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[(4-bromophenyl)methyl]-3-oxo-3-phenylpropanoate
CID 25150374
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-difluoro-3-oxo-3-phenylpropanoate
CID 162536847
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-3-[dimethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]stannyl]-2,3-diphenylpropanoate
CID 177460154

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-oxo-2,3-diphenylpropanoate?
The IUPAC name of [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-oxo-2,3-diphenylpropanoate (CID 124767999) is [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-oxo-2,3-diphenylpropanoate.
What is the SMILES notation for [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-oxo-2,3-diphenylpropanoate?
The canonical SMILES for [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-oxo-2,3-diphenylpropanoate is CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)[C@H](C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-oxo-2,3-diphenylpropanoate?
The InChIKey is KDOGLUYAIRIKLJ-QQUTXWOLSA-N. The full InChI is InChI=1S/C25H30O3/c1-17(2)21-15-14-18(3)16-22(21)28-25(27)23(19-10-6-4-7-11-19)24(26)20-12-8-5-9-13-20/h4-13,17-18,21-23H,14-16H2,1-3H3/t18-,21-,22+,23+/m1/s1.
What are the key properties of [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-oxo-2,3-diphenylpropanoate?
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-oxo-2,3-diphenylpropanoate has a molecular weight of 378.51 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-oxo-2,3-diphenylpropanoate is sourced from PubChem (CID 124767999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).