[(1S)-1-[(1S,2S)-2-hydroxy-1-phenylcyclohexyl]-2-phenylethyl] benzoate

C27H28O3 — CID 102018464

IUPAC[(1S)-1-[(1S,2S)-2-hydroxy-1-phenylcyclohexyl]-2-phenylethyl] benzoate
SMILESO=C(O[C@@H](Cc1ccccc1)[C@]1(c2ccccc2)CCCC[C@@H]1O)c1ccccc1
InChIInChI=1S/C27H28O3/c28-24-18-10-11-19-27(24,23-16-8-3-9-17-23)25(20-21-12-4-1-5-13-21)30-26(29)22-14-6-2-7-15-22/h1-9,12-17,24-25,28H,10-11,18-20H2/t24-,25-,27-/m0/s1
InChIKeyDJRISANHXBBLIF-KLJDGLGGSA-N
MW400.52 g/mol
LogP5.33
Rot. Bonds6

About [(1S)-1-[(1S,2S)-2-hydroxy-1-phenylcyclohexyl]-2-phenylethyl] benzoate

[(1S)-1-[(1S,2S)-2-hydroxy-1-phenylcyclohexyl]-2-phenylethyl] benzoate (PubChem CID 102018464) has the molecular formula C27H28O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is [(1S)-1-[(1S,2S)-2-hydroxy-1-phenylcyclohexyl]-2-phenylethyl] benzoate.

Molecular Properties

Compound Name[(1S)-1-[(1S,2S)-2-hydroxy-1-phenylcyclohexyl]-2-phenylethyl] benzoate
PubChem CID102018464
Molecular FormulaC27H28O3
Molecular Weight400.52 g/mol
Exact Mass400.20
IUPAC Name[(1S)-1-[(1S,2S)-2-hydroxy-1-phenylcyclohexyl]-2-phenylethyl] benzoate
SMILESO=C(O[C@@H](Cc1ccccc1)[C@]1(c2ccccc2)CCCC[C@@H]1O)c1ccccc1
InChIInChI=1S/C27H28O3/c28-24-18-10-11-19-27(24,23-16-8-3-9-17-23)25(20-21-12-4-1-5-13-21)30-26(29)22-14-6-2-7-15-22/h1-9,12-17,24-25,28H,10-11,18-20H2/t24-,25-,27-/m0/s1
InChIKeyDJRISANHXBBLIF-KLJDGLGGSA-N
XLogP5.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S)-1-[(1S,2S)-2-hydroxy-1-phenylcyclohexyl]-2-phenylethyl] benzoate with MolForge

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Related Compounds

[(1S,2R)-2-[(1S)-1-hydroxy-2-methylpropyl]-2-phenylcyclohexyl] benzoate
CID 102018460
[(2S)-1-hydroxy-3-phenylpropan-2-yl] benzoate
CID 71568607
(6-benzoyloxy-4,5-dibenzyloctan-3-yl) benzoate
CID 141068159
benzyl 2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 131741828
(2-benzoyloxy-3-phenylpropyl) benzoate
CID 44718260
(3-methoxy-1-phenylpentan-2-yl) benzoate
CID 174910500
(1-cyclohexyl-2-hydroxyethyl) benzoate
CID 85344980
1-(2-methyl-1-azaspiro[4.5]decan-1-yl)propan-2-yl benzoate
CID 134098309
[(2R)-1-(cyclohexylamino)propan-2-yl] benzoate
CID 57202485
3-benzoyloxy-3-cyclohexylpropanoic acid
CID 170239924
[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl] benzoate
CID 12794722
[(2S)-1-(cyclohexylamino)propan-2-yl] benzoate;hydrochloride
CID 66584128

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1S,2S)-2-hydroxy-1-phenylcyclohexyl]-2-phenylethyl] benzoate?
The IUPAC name of [(1S)-1-[(1S,2S)-2-hydroxy-1-phenylcyclohexyl]-2-phenylethyl] benzoate (CID 102018464) is [(1S)-1-[(1S,2S)-2-hydroxy-1-phenylcyclohexyl]-2-phenylethyl] benzoate.
What is the SMILES notation for [(1S)-1-[(1S,2S)-2-hydroxy-1-phenylcyclohexyl]-2-phenylethyl] benzoate?
The canonical SMILES for [(1S)-1-[(1S,2S)-2-hydroxy-1-phenylcyclohexyl]-2-phenylethyl] benzoate is O=C(O[C@@H](Cc1ccccc1)[C@]1(c2ccccc2)CCCC[C@@H]1O)c1ccccc1.
What is the InChIKey of [(1S)-1-[(1S,2S)-2-hydroxy-1-phenylcyclohexyl]-2-phenylethyl] benzoate?
The InChIKey is DJRISANHXBBLIF-KLJDGLGGSA-N. The full InChI is InChI=1S/C27H28O3/c28-24-18-10-11-19-27(24,23-16-8-3-9-17-23)25(20-21-12-4-1-5-13-21)30-26(29)22-14-6-2-7-15-22/h1-9,12-17,24-25,28H,10-11,18-20H2/t24-,25-,27-/m0/s1.
What are the key properties of [(1S)-1-[(1S,2S)-2-hydroxy-1-phenylcyclohexyl]-2-phenylethyl] benzoate?
[(1S)-1-[(1S,2S)-2-hydroxy-1-phenylcyclohexyl]-2-phenylethyl] benzoate has a molecular weight of 400.52 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(1S,2S)-2-hydroxy-1-phenylcyclohexyl]-2-phenylethyl] benzoate is sourced from PubChem (CID 102018464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).