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

C15H18O4 — CID 16726034

IUPACmethyl 4-[(R)-hydroxy-[(1S)-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+/m1/s1
InChIKeyVMOBZEVCEKUITQ-OCCSQVGLSA-N
MW262.31 g/mol
LogP2.27
Rot. Bonds3

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

methyl 4-[(R)-hydroxy-[(1S)-2-oxocyclohexyl]methyl]benzoate (PubChem CID 16726034) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl 4-[(R)-hydroxy-[(1S)-2-oxocyclohexyl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(R)-hydroxy-[(1S)-2-oxocyclohexyl]methyl]benzoate
PubChem CID16726034
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Namemethyl 4-[(R)-hydroxy-[(1S)-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+/m1/s1
InChIKeyVMOBZEVCEKUITQ-OCCSQVGLSA-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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Related Compounds

methyl 4-[(S)-hydroxy-[(1R)-2-oxocyclohexyl]methyl]benzoate
CID 102029439
(2R)-2-[(S)-hydroxy-(4-methylphenyl)methyl]cyclododecan-1-one
CID 139176180
(2R)-2-[(R)-hydroxy(phenyl)methyl]cyclohexan-1-one
CID 7038954
(2R)-2-[(S)-(4-bromophenyl)-hydroxymethyl]cyclododecan-1-one
CID 71483121
(2R)-2-[(S)-hydroxy(phenyl)methyl]cycloheptan-1-one
CID 12754674
(2R)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one
CID 11615750
dimethyl 2-[(1S)-2-oxocycloheptyl]propanedioate
CID 101252354
methyl (2S)-2-hydroxy-2-[(1S)-2-oxocyclohexyl]acetate
CID 86315618
methyl 4-[(R)-amino(cyclopentyl)methyl]benzoate
CID 171212684
2-[(R)-hydroxy-(2-methoxyphenyl)methyl]cyclohexan-1-one
CID 132822025
[2-methyl-1-(2-oxocyclohexyl)propyl] 4-methoxybenzoate
CID 101456370
methyl 4-[(R)-amino(cyclohexyl)methyl]benzoate
CID 171212686

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(R)-hydroxy-[(1S)-2-oxocyclohexyl]methyl]benzoate?
The IUPAC name of methyl 4-[(R)-hydroxy-[(1S)-2-oxocyclohexyl]methyl]benzoate (CID 16726034) is methyl 4-[(R)-hydroxy-[(1S)-2-oxocyclohexyl]methyl]benzoate.
What is the SMILES notation for methyl 4-[(R)-hydroxy-[(1S)-2-oxocyclohexyl]methyl]benzoate?
The canonical SMILES for methyl 4-[(R)-hydroxy-[(1S)-2-oxocyclohexyl]methyl]benzoate is COC(=O)c1ccc([C@H](O)[C@@H]2CCCCC2=O)cc1.
What is the InChIKey of methyl 4-[(R)-hydroxy-[(1S)-2-oxocyclohexyl]methyl]benzoate?
The InChIKey is VMOBZEVCEKUITQ-OCCSQVGLSA-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+/m1/s1.
What are the key properties of methyl 4-[(R)-hydroxy-[(1S)-2-oxocyclohexyl]methyl]benzoate?
methyl 4-[(R)-hydroxy-[(1S)-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-[(R)-hydroxy-[(1S)-2-oxocyclohexyl]methyl]benzoate is sourced from PubChem (CID 16726034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).