[(1R,5R)-2-oxo-5-phenylcyclohexyl] benzoate

C19H18O3 — CID 57341028

IUPAC[(1R,5R)-2-oxo-5-phenylcyclohexyl] benzoate
SMILESO=C(O[C@@H]1C[C@H](c2ccccc2)CCC1=O)c1ccccc1
InChIInChI=1S/C19H18O3/c20-17-12-11-16(14-7-3-1-4-8-14)13-18(17)22-19(21)15-9-5-2-6-10-15/h1-10,16,18H,11-13H2/t16-,18-/m1/s1
InChIKeyDHAKECDDGGCPOI-SJLPKXTDSA-N
MW294.35 g/mol
LogP3.75
Rot. Bonds3

About [(1R,5R)-2-oxo-5-phenylcyclohexyl] benzoate

[(1R,5R)-2-oxo-5-phenylcyclohexyl] benzoate (PubChem CID 57341028) has the molecular formula C19H18O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is [(1R,5R)-2-oxo-5-phenylcyclohexyl] benzoate.

Molecular Properties

Compound Name[(1R,5R)-2-oxo-5-phenylcyclohexyl] benzoate
PubChem CID57341028
Molecular FormulaC19H18O3
Molecular Weight294.35 g/mol
Exact Mass294.13
IUPAC Name[(1R,5R)-2-oxo-5-phenylcyclohexyl] benzoate
SMILESO=C(O[C@@H]1C[C@H](c2ccccc2)CCC1=O)c1ccccc1
InChIInChI=1S/C19H18O3/c20-17-12-11-16(14-7-3-1-4-8-14)13-18(17)22-19(21)15-9-5-2-6-10-15/h1-10,16,18H,11-13H2/t16-,18-/m1/s1
InChIKeyDHAKECDDGGCPOI-SJLPKXTDSA-N
XLogP3.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,5S)-5-tert-butyl-2-oxocyclohexyl] benzoate
CID 11500059
(2-oxocycloheptyl) benzoate
CID 12723134
methyl 2-oxo-5-phenylcyclohexane-1-carboxylate
CID 77230423
2-(cyclopropanecarbonyl)-4-phenylcyclohexan-1-one
CID 63319560
2-(2,2-dimethoxyacetyl)-4-phenylcyclohexan-1-one
CID 62745199
trans-(2R,4R)-4-phenyl-2-(2,2,2-trifluoroacetyl)cyclohexan-1-one
CID 98107848
[(1R)-4-methyl-2-oxocyclohex-3-en-1-yl] benzoate
CID 11746436
[2-(4-benzoyloxy-3-oxocyclohexyl)-2-oxoethyl] benzoate
CID 71614982
(3-methoxy-4-methyl-2-oxocyclohex-3-en-1-yl) benzoate
CID 10264576
[(1S,4R)-4-benzoyloxycyclohex-2-en-1-yl] benzoate
CID 10990891
methyl (2S,4S)-4-benzoyloxy-5-oxopyrrolidine-2-carboxylate
CID 10611558
4-(4-ethylphenyl)-2-methoxycyclohexan-1-one
CID 150559444

Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-2-oxo-5-phenylcyclohexyl] benzoate?
The IUPAC name of [(1R,5R)-2-oxo-5-phenylcyclohexyl] benzoate (CID 57341028) is [(1R,5R)-2-oxo-5-phenylcyclohexyl] benzoate.
What is the SMILES notation for [(1R,5R)-2-oxo-5-phenylcyclohexyl] benzoate?
The canonical SMILES for [(1R,5R)-2-oxo-5-phenylcyclohexyl] benzoate is O=C(O[C@@H]1C[C@H](c2ccccc2)CCC1=O)c1ccccc1.
What is the InChIKey of [(1R,5R)-2-oxo-5-phenylcyclohexyl] benzoate?
The InChIKey is DHAKECDDGGCPOI-SJLPKXTDSA-N. The full InChI is InChI=1S/C19H18O3/c20-17-12-11-16(14-7-3-1-4-8-14)13-18(17)22-19(21)15-9-5-2-6-10-15/h1-10,16,18H,11-13H2/t16-,18-/m1/s1.
What are the key properties of [(1R,5R)-2-oxo-5-phenylcyclohexyl] benzoate?
[(1R,5R)-2-oxo-5-phenylcyclohexyl] benzoate has a molecular weight of 294.35 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-2-oxo-5-phenylcyclohexyl] benzoate is sourced from PubChem (CID 57341028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).