2-[(1R,3S)-2-oxo-3-phenylcyclohexyl]acetate

C14H15O3- — CID 6942729

IUPAC2-[(1R,3S)-2-oxo-3-phenylcyclohexyl]acetate
SMILESO=C([O-])C[C@H]1CCC[C@@H](c2ccccc2)C1=O
InChIInChI=1S/C14H16O3/c15-13(16)9-11-7-4-8-12(14(11)17)10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,16)/p-1/t11-,12+/m1/s1
InChIKeyWTBDYAFOVHATCN-NEPJUHHUSA-M
MW231.27 g/mol
LogP1.28
Rot. Bonds3

About 2-[(1R,3S)-2-oxo-3-phenylcyclohexyl]acetate

2-[(1R,3S)-2-oxo-3-phenylcyclohexyl]acetate (PubChem CID 6942729) has the molecular formula C14H15O3- and a molecular weight of 231.27 g/mol. Its IUPAC name is 2-[(1R,3S)-2-oxo-3-phenylcyclohexyl]acetate.

Molecular Properties

Compound Name2-[(1R,3S)-2-oxo-3-phenylcyclohexyl]acetate
PubChem CID6942729
Molecular FormulaC14H15O3-
Molecular Weight231.27 g/mol
Exact Mass231.10
IUPAC Name2-[(1R,3S)-2-oxo-3-phenylcyclohexyl]acetate
SMILESO=C([O-])C[C@H]1CCC[C@@H](c2ccccc2)C1=O
InChIInChI=1S/C14H16O3/c15-13(16)9-11-7-4-8-12(14(11)17)10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,16)/p-1/t11-,12+/m1/s1
InChIKeyWTBDYAFOVHATCN-NEPJUHHUSA-M
XLogP1.28
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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trans-2-Phenylcyclopropanecarboxylic acid
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3-Phenylbutyric acid
CID 20724

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S)-2-oxo-3-phenylcyclohexyl]acetate?
The IUPAC name of 2-[(1R,3S)-2-oxo-3-phenylcyclohexyl]acetate (CID 6942729) is 2-[(1R,3S)-2-oxo-3-phenylcyclohexyl]acetate.
What is the SMILES notation for 2-[(1R,3S)-2-oxo-3-phenylcyclohexyl]acetate?
The canonical SMILES for 2-[(1R,3S)-2-oxo-3-phenylcyclohexyl]acetate is O=C([O-])C[C@H]1CCC[C@@H](c2ccccc2)C1=O.
What is the InChIKey of 2-[(1R,3S)-2-oxo-3-phenylcyclohexyl]acetate?
The InChIKey is WTBDYAFOVHATCN-NEPJUHHUSA-M. The full InChI is InChI=1S/C14H16O3/c15-13(16)9-11-7-4-8-12(14(11)17)10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,16)/p-1/t11-,12+/m1/s1.
What are the key properties of 2-[(1R,3S)-2-oxo-3-phenylcyclohexyl]acetate?
2-[(1R,3S)-2-oxo-3-phenylcyclohexyl]acetate has a molecular weight of 231.27 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S)-2-oxo-3-phenylcyclohexyl]acetate is sourced from PubChem (CID 6942729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).