[(1R,2R)-2-[3-(bromomethyl)phenyl]-2-hydroxycyclohexyl] acetate

C15H19BrO3 — CID 23240222

IUPAC[(1R,2R)-2-[3-(bromomethyl)phenyl]-2-hydroxycyclohexyl] acetate
SMILESCC(=O)O[C@@H]1CCCC[C@@]1(O)c1cccc(CBr)c1
InChIInChI=1S/C15H19BrO3/c1-11(17)19-14-7-2-3-8-15(14,18)13-6-4-5-12(9-13)10-16/h4-6,9,14,18H,2-3,7-8,10H2,1H3/t14-,15-/m1/s1
InChIKeyAOABJYKRQAZEFU-HUUCEWRRSA-N
MW327.22 g/mol
LogP3.27
Rot. Bonds3

About [(1R,2R)-2-[3-(bromomethyl)phenyl]-2-hydroxycyclohexyl] acetate

[(1R,2R)-2-[3-(bromomethyl)phenyl]-2-hydroxycyclohexyl] acetate (PubChem CID 23240222) has the molecular formula C15H19BrO3 and a molecular weight of 327.22 g/mol. Its IUPAC name is [(1R,2R)-2-[3-(bromomethyl)phenyl]-2-hydroxycyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,2R)-2-[3-(bromomethyl)phenyl]-2-hydroxycyclohexyl] acetate
PubChem CID23240222
Molecular FormulaC15H19BrO3
Molecular Weight327.22 g/mol
Exact Mass326.05
IUPAC Name[(1R,2R)-2-[3-(bromomethyl)phenyl]-2-hydroxycyclohexyl] acetate
SMILESCC(=O)O[C@@H]1CCCC[C@@]1(O)c1cccc(CBr)c1
InChIInChI=1S/C15H19BrO3/c1-11(17)19-14-7-2-3-8-15(14,18)13-6-4-5-12(9-13)10-16/h4-6,9,14,18H,2-3,7-8,10H2,1H3/t14-,15-/m1/s1
InChIKeyAOABJYKRQAZEFU-HUUCEWRRSA-N
XLogP3.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(1S,2S)-2-hydroxy-2-phenylcycloheptyl] acetate
CID 164678101
1-(3-ethylphenyl)-2-methoxycyclohexan-1-ol
CID 106873797
methyl 2-[[3-[(1R,2R)-1-hydroxy-2-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxycyclohexyl]phenyl]methylsulfanyl]acetate
CID 23240230
benzyl 2-[(1S,2S)-2-acetyloxy-1-hydroxycyclohexyl]acetate
CID 24879603
(1R)-2-[(dibenzylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrobromide
CID 155890264
ethyl 2-[3-(bromomethyl)phenyl]-1,3-dioxolane-2-carboxylate
CID 90419521
2-tert-butyl-1-(3-methoxyphenyl)cyclohexan-1-ol
CID 60794931
trans-ethyl (1S,2R)-2-acetyloxy-1-hydroxycyclohexane-1-carboxylate
CID 167134264
2-methyl-1-(3-propylphenyl)cyclopentan-1-ol
CID 116542607
2-methyl-1-[3-(2-methylpropyl)phenyl]cyclopentan-1-ol
CID 116542606
3-[(1S,2R)-1-hydroxy-2-(methylaminomethyl)cyclohexyl]phenol
CID 40616047
ethyl 2-acetyloxy-1-(2-phenylethyl)cyclopentane-1-carboxylate
CID 69201738

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[3-(bromomethyl)phenyl]-2-hydroxycyclohexyl] acetate?
The IUPAC name of [(1R,2R)-2-[3-(bromomethyl)phenyl]-2-hydroxycyclohexyl] acetate (CID 23240222) is [(1R,2R)-2-[3-(bromomethyl)phenyl]-2-hydroxycyclohexyl] acetate.
What is the SMILES notation for [(1R,2R)-2-[3-(bromomethyl)phenyl]-2-hydroxycyclohexyl] acetate?
The canonical SMILES for [(1R,2R)-2-[3-(bromomethyl)phenyl]-2-hydroxycyclohexyl] acetate is CC(=O)O[C@@H]1CCCC[C@@]1(O)c1cccc(CBr)c1.
What is the InChIKey of [(1R,2R)-2-[3-(bromomethyl)phenyl]-2-hydroxycyclohexyl] acetate?
The InChIKey is AOABJYKRQAZEFU-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H19BrO3/c1-11(17)19-14-7-2-3-8-15(14,18)13-6-4-5-12(9-13)10-16/h4-6,9,14,18H,2-3,7-8,10H2,1H3/t14-,15-/m1/s1.
What are the key properties of [(1R,2R)-2-[3-(bromomethyl)phenyl]-2-hydroxycyclohexyl] acetate?
[(1R,2R)-2-[3-(bromomethyl)phenyl]-2-hydroxycyclohexyl] acetate has a molecular weight of 327.22 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[3-(bromomethyl)phenyl]-2-hydroxycyclohexyl] acetate is sourced from PubChem (CID 23240222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).