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

C23H28O3 — CID 102018460

IUPAC[(1S,2R)-2-[(1S)-1-hydroxy-2-methylpropyl]-2-phenylcyclohexyl] benzoate
SMILESCC(C)[C@H](O)[C@]1(c2ccccc2)CCCC[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C23H28O3/c1-17(2)21(24)23(19-13-7-4-8-14-19)16-10-9-15-20(23)26-22(25)18-11-5-3-6-12-18/h3-8,11-14,17,20-21,24H,9-10,15-16H2,1-2H3/t20-,21-,23-/m0/s1
InChIKeyICHUANZMPXHVCT-FUDKSRODSA-N
MW352.47 g/mol
LogP4.74
Rot. Bonds5

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

[(1S,2R)-2-[(1S)-1-hydroxy-2-methylpropyl]-2-phenylcyclohexyl] benzoate (PubChem CID 102018460) has the molecular formula C23H28O3 and a molecular weight of 352.47 g/mol. Its IUPAC name is [(1S,2R)-2-[(1S)-1-hydroxy-2-methylpropyl]-2-phenylcyclohexyl] benzoate.

Molecular Properties

Compound Name[(1S,2R)-2-[(1S)-1-hydroxy-2-methylpropyl]-2-phenylcyclohexyl] benzoate
PubChem CID102018460
Molecular FormulaC23H28O3
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Name[(1S,2R)-2-[(1S)-1-hydroxy-2-methylpropyl]-2-phenylcyclohexyl] benzoate
SMILESCC(C)[C@H](O)[C@]1(c2ccccc2)CCCC[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C23H28O3/c1-17(2)21(24)23(19-13-7-4-8-14-19)16-10-9-15-20(23)26-22(25)18-11-5-3-6-12-18/h3-8,11-14,17,20-21,24H,9-10,15-16H2,1-2H3/t20-,21-,23-/m0/s1
InChIKeyICHUANZMPXHVCT-FUDKSRODSA-N
XLogP4.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,2R)-2-benzoyloxy-2-methylcyclohexyl] benzoate
CID 7107271
[(1S)-1-[(1S,2S)-2-hydroxy-1-phenylcyclohexyl]-2-phenylethyl] benzoate
CID 102018464
[2-ethoxycarbonyl-2-(2-methylpropyl)cyclopentyl] benzoate
CID 69201228
[2-methoxycarbonyl-2-(2-phenylethyl)cyclopentyl] benzoate
CID 69199999
[(1aR,4aS,5R,8aS)-4a-methyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] benzoate
CID 11403441
[(1S,2S)-2-hydroxy-2-phenylcycloheptyl] acetate
CID 164678101
(14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate
CID 174194512
[(1R,2R)-2-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate
CID 132580074
(4-cyclohexylcyclohexyl) benzoate
CID 20686453
[(1R,8aR)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] benzoate
CID 23250504
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
[(5S,6S)-4-oxo-2-(trifluoromethyl)-1-oxaspiro[4.5]dec-2-en-6-yl] benzoate
CID 15882846

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[(1S)-1-hydroxy-2-methylpropyl]-2-phenylcyclohexyl] benzoate?
The IUPAC name of [(1S,2R)-2-[(1S)-1-hydroxy-2-methylpropyl]-2-phenylcyclohexyl] benzoate (CID 102018460) is [(1S,2R)-2-[(1S)-1-hydroxy-2-methylpropyl]-2-phenylcyclohexyl] benzoate.
What is the SMILES notation for [(1S,2R)-2-[(1S)-1-hydroxy-2-methylpropyl]-2-phenylcyclohexyl] benzoate?
The canonical SMILES for [(1S,2R)-2-[(1S)-1-hydroxy-2-methylpropyl]-2-phenylcyclohexyl] benzoate is CC(C)[C@H](O)[C@]1(c2ccccc2)CCCC[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1S,2R)-2-[(1S)-1-hydroxy-2-methylpropyl]-2-phenylcyclohexyl] benzoate?
The InChIKey is ICHUANZMPXHVCT-FUDKSRODSA-N. The full InChI is InChI=1S/C23H28O3/c1-17(2)21(24)23(19-13-7-4-8-14-19)16-10-9-15-20(23)26-22(25)18-11-5-3-6-12-18/h3-8,11-14,17,20-21,24H,9-10,15-16H2,1-2H3/t20-,21-,23-/m0/s1.
What are the key properties of [(1S,2R)-2-[(1S)-1-hydroxy-2-methylpropyl]-2-phenylcyclohexyl] benzoate?
[(1S,2R)-2-[(1S)-1-hydroxy-2-methylpropyl]-2-phenylcyclohexyl] benzoate has a molecular weight of 352.47 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[(1S)-1-hydroxy-2-methylpropyl]-2-phenylcyclohexyl] benzoate is sourced from PubChem (CID 102018460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).