methyl 2-[(1S,2R)-2-hydroxy-2-phenylcyclohexyl]acetate

C15H20O3 — CID 100982423

IUPACmethyl 2-[(1S,2R)-2-hydroxy-2-phenylcyclohexyl]acetate
SMILESCOC(=O)C[C@@H]1CCCC[C@]1(O)c1ccccc1
InChIInChI=1S/C15H20O3/c1-18-14(16)11-13-9-5-6-10-15(13,17)12-7-3-2-4-8-12/h2-4,7-8,13,17H,5-6,9-11H2,1H3/t13-,15-/m0/s1
InChIKeyVSBZAWLRLDHPJJ-ZFWWWQNUSA-N
MW248.32 g/mol
LogP2.63
Rot. Bonds3

About methyl 2-[(1S,2R)-2-hydroxy-2-phenylcyclohexyl]acetate

methyl 2-[(1S,2R)-2-hydroxy-2-phenylcyclohexyl]acetate (PubChem CID 100982423) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is methyl 2-[(1S,2R)-2-hydroxy-2-phenylcyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,2R)-2-hydroxy-2-phenylcyclohexyl]acetate
PubChem CID100982423
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Namemethyl 2-[(1S,2R)-2-hydroxy-2-phenylcyclohexyl]acetate
SMILESCOC(=O)C[C@@H]1CCCC[C@]1(O)c1ccccc1
InChIInChI=1S/C15H20O3/c1-18-14(16)11-13-9-5-6-10-15(13,17)12-7-3-2-4-8-12/h2-4,7-8,13,17H,5-6,9-11H2,1H3/t13-,15-/m0/s1
InChIKeyVSBZAWLRLDHPJJ-ZFWWWQNUSA-N
XLogP2.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[4-(dimethylamino)-4-phenylcyclohexyl]acetate;hydrochloride
CID 67386483
N-benzyl-N-tert-butyl-3-[(1R,2S)-2-hydroxy-2-phenylcyclohexyl]propanamide
CID 991906
cis-(1R,2S)-2-hydroxy-2-phenylcyclohexane-1-carboxylic acid
CID 14915548
[(1S,2S)-2-hydroxy-2-phenylcycloheptyl] acetate
CID 164678101
methyl 2-[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl]acetate
CID 10425279
1-(3-methoxyphenyl)-2-[(2-phenylethylamino)methyl]cyclohexan-1-ol
CID 20534814
cis-(1R,2S)-2-amino-1-phenylcyclopentan-1-ol
CID 92978161
[3-(2-ethyl-1-hydroxycyclohexyl)phenyl] trifluoromethanesulfonate
CID 58912078
[(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethylazanium benzoate
CID 139087722
methyl 3-[[[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenoxy]carbonylamino]methyl]-5-methylhexanoate
CID 89249038
[3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-[(methoxycarbonylamino)methyl]cyclohexyl]acetate
CID 54588734
cis-(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 10017651

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2R)-2-hydroxy-2-phenylcyclohexyl]acetate?
The IUPAC name of methyl 2-[(1S,2R)-2-hydroxy-2-phenylcyclohexyl]acetate (CID 100982423) is methyl 2-[(1S,2R)-2-hydroxy-2-phenylcyclohexyl]acetate.
What is the SMILES notation for methyl 2-[(1S,2R)-2-hydroxy-2-phenylcyclohexyl]acetate?
The canonical SMILES for methyl 2-[(1S,2R)-2-hydroxy-2-phenylcyclohexyl]acetate is COC(=O)C[C@@H]1CCCC[C@]1(O)c1ccccc1.
What is the InChIKey of methyl 2-[(1S,2R)-2-hydroxy-2-phenylcyclohexyl]acetate?
The InChIKey is VSBZAWLRLDHPJJ-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H20O3/c1-18-14(16)11-13-9-5-6-10-15(13,17)12-7-3-2-4-8-12/h2-4,7-8,13,17H,5-6,9-11H2,1H3/t13-,15-/m0/s1.
What are the key properties of methyl 2-[(1S,2R)-2-hydroxy-2-phenylcyclohexyl]acetate?
methyl 2-[(1S,2R)-2-hydroxy-2-phenylcyclohexyl]acetate has a molecular weight of 248.32 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2R)-2-hydroxy-2-phenylcyclohexyl]acetate is sourced from PubChem (CID 100982423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).