benzyl (1R)-1-hydroxy-3-oxocyclohexane-1-carboxylate

C14H16O4 — CID 10824432

IUPACbenzyl (1R)-1-hydroxy-3-oxocyclohexane-1-carboxylate
SMILESO=C1CCC[C@](O)(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C14H16O4/c15-12-7-4-8-14(17,9-12)13(16)18-10-11-5-2-1-3-6-11/h1-3,5-6,17H,4,7-10H2/t14-/m1/s1
InChIKeyDYJMYLSWBBWINQ-CQSZACIVSA-N
MW248.28 g/mol
LogP1.60
Rot. Bonds3

About benzyl (1R)-1-hydroxy-3-oxocyclohexane-1-carboxylate

benzyl (1R)-1-hydroxy-3-oxocyclohexane-1-carboxylate (PubChem CID 10824432) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is benzyl (1R)-1-hydroxy-3-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (1R)-1-hydroxy-3-oxocyclohexane-1-carboxylate
PubChem CID10824432
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Namebenzyl (1R)-1-hydroxy-3-oxocyclohexane-1-carboxylate
SMILESO=C1CCC[C@](O)(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C14H16O4/c15-12-7-4-8-14(17,9-12)13(16)18-10-11-5-2-1-3-6-11/h1-3,5-6,17H,4,7-10H2/t14-/m1/s1
InChIKeyDYJMYLSWBBWINQ-CQSZACIVSA-N
XLogP1.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(1-hydroxycyclohexanecarbonyl)oxymethyl]phenyl]methyl 1-hydroxycyclohexane-1-carboxylate
CID 46574800
benzyl 1-hydroxy-4-methylcyclohexane-1-carboxylate
CID 175022873
benzyl 1-methyl-2-oxocyclohexane-1-carboxylate
CID 67285279
1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 69040282
dibenzyl (1R,4R)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1,4-dicarboxylate
CID 101205282
benzyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 15315569
benzyl 1-(iodomethyl)-2-oxocyclohexane-1-carboxylate
CID 68747993
1-O-benzyl 1-O'-(iodomethyl) cyclobutane-1,1-dicarboxylate
CID 102602708
benzyl 1-formylcyclohexane-1-carboxylate
CID 18623884
benzyl 5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 71436087
benzyl 1-(difluoromethyl)-2-oxocyclooctane-1-carboxylate
CID 174994677
dibenzyl 2-hydroxypyrrolidine-1,2-dicarboxylate
CID 22215050

Frequently Asked Questions

What is the IUPAC name of benzyl (1R)-1-hydroxy-3-oxocyclohexane-1-carboxylate?
The IUPAC name of benzyl (1R)-1-hydroxy-3-oxocyclohexane-1-carboxylate (CID 10824432) is benzyl (1R)-1-hydroxy-3-oxocyclohexane-1-carboxylate.
What is the SMILES notation for benzyl (1R)-1-hydroxy-3-oxocyclohexane-1-carboxylate?
The canonical SMILES for benzyl (1R)-1-hydroxy-3-oxocyclohexane-1-carboxylate is O=C1CCC[C@](O)(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (1R)-1-hydroxy-3-oxocyclohexane-1-carboxylate?
The InChIKey is DYJMYLSWBBWINQ-CQSZACIVSA-N. The full InChI is InChI=1S/C14H16O4/c15-12-7-4-8-14(17,9-12)13(16)18-10-11-5-2-1-3-6-11/h1-3,5-6,17H,4,7-10H2/t14-/m1/s1.
What are the key properties of benzyl (1R)-1-hydroxy-3-oxocyclohexane-1-carboxylate?
benzyl (1R)-1-hydroxy-3-oxocyclohexane-1-carboxylate has a molecular weight of 248.28 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R)-1-hydroxy-3-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 10824432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).