methyl 4-[(S)-hydroxy-[(1R)-2-oxocyclohexyl]methyl]benzoate

C15H18O4 — CID 102029439

IUPACmethyl 4-[(S)-hydroxy-[(1R)-2-oxocyclohexyl]methyl]benzoate
SMILESCOC(=O)c1ccc([C@@H](O)[C@H]2CCCCC2=O)cc1
InChIInChI=1S/C15H18O4/c1-19-15(18)11-8-6-10(7-9-11)14(17)12-4-2-3-5-13(12)16/h6-9,12,14,17H,2-5H2,1H3/t12-,14+/m0/s1
InChIKeyVMOBZEVCEKUITQ-GXTWGEPZSA-N
MW262.31 g/mol
LogP2.27
Rot. Bonds3

About methyl 4-[(S)-hydroxy-[(1R)-2-oxocyclohexyl]methyl]benzoate

methyl 4-[(S)-hydroxy-[(1R)-2-oxocyclohexyl]methyl]benzoate (PubChem CID 102029439) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl 4-[(S)-hydroxy-[(1R)-2-oxocyclohexyl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(S)-hydroxy-[(1R)-2-oxocyclohexyl]methyl]benzoate
PubChem CID102029439
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Namemethyl 4-[(S)-hydroxy-[(1R)-2-oxocyclohexyl]methyl]benzoate
SMILESCOC(=O)c1ccc([C@@H](O)[C@H]2CCCCC2=O)cc1
InChIInChI=1S/C15H18O4/c1-19-15(18)11-8-6-10(7-9-11)14(17)12-4-2-3-5-13(12)16/h6-9,12,14,17H,2-5H2,1H3/t12-,14+/m0/s1
InChIKeyVMOBZEVCEKUITQ-GXTWGEPZSA-N
XLogP2.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(S)-hydroxy-[(1R)-2-oxocyclohexyl]methyl]benzoate?
The IUPAC name of methyl 4-[(S)-hydroxy-[(1R)-2-oxocyclohexyl]methyl]benzoate (CID 102029439) is methyl 4-[(S)-hydroxy-[(1R)-2-oxocyclohexyl]methyl]benzoate.
What is the SMILES notation for methyl 4-[(S)-hydroxy-[(1R)-2-oxocyclohexyl]methyl]benzoate?
The canonical SMILES for methyl 4-[(S)-hydroxy-[(1R)-2-oxocyclohexyl]methyl]benzoate is COC(=O)c1ccc([C@@H](O)[C@H]2CCCCC2=O)cc1.
What is the InChIKey of methyl 4-[(S)-hydroxy-[(1R)-2-oxocyclohexyl]methyl]benzoate?
The InChIKey is VMOBZEVCEKUITQ-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H18O4/c1-19-15(18)11-8-6-10(7-9-11)14(17)12-4-2-3-5-13(12)16/h6-9,12,14,17H,2-5H2,1H3/t12-,14+/m0/s1.
What are the key properties of methyl 4-[(S)-hydroxy-[(1R)-2-oxocyclohexyl]methyl]benzoate?
methyl 4-[(S)-hydroxy-[(1R)-2-oxocyclohexyl]methyl]benzoate has a molecular weight of 262.31 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(S)-hydroxy-[(1R)-2-oxocyclohexyl]methyl]benzoate is sourced from PubChem (CID 102029439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).