[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,3S)-3-hydroxy-2,4-dimethylpentanoate

C23H36O3 — CID 10713574

IUPAC[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,3S)-3-hydroxy-2,4-dimethylpentanoate
SMILESCC(C)[C@H](O)[C@@H](C)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1
InChIInChI=1S/C23H36O3/c1-15(2)21(24)17(4)22(25)26-20-14-16(3)12-13-19(20)23(5,6)18-10-8-7-9-11-18/h7-11,15-17,19-21,24H,12-14H2,1-6H3/t16-,17-,19-,20-,21+/m1/s1
InChIKeyDGVBPOXVXHYRMX-FLTCSQOGSA-N
MW360.54 g/mol
LogP4.97
Rot. Bonds6

About [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,3S)-3-hydroxy-2,4-dimethylpentanoate

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,3S)-3-hydroxy-2,4-dimethylpentanoate (PubChem CID 10713574) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,3S)-3-hydroxy-2,4-dimethylpentanoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,3S)-3-hydroxy-2,4-dimethylpentanoate
PubChem CID10713574
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,3S)-3-hydroxy-2,4-dimethylpentanoate
SMILESCC(C)[C@H](O)[C@@H](C)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1
InChIInChI=1S/C23H36O3/c1-15(2)21(24)17(4)22(25)26-20-14-16(3)12-13-19(20)23(5,6)18-10-8-7-9-11-18/h7-11,15-17,19-21,24H,12-14H2,1-6H3/t16-,17-,19-,20-,21+/m1/s1
InChIKeyDGVBPOXVXHYRMX-FLTCSQOGSA-N
XLogP4.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,3S)-3-hydroxy-2,4-dimethylpentanoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,3S)-3-hydroxy-2,4-dimethylpentanoate (CID 10713574) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,3S)-3-hydroxy-2,4-dimethylpentanoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,3S)-3-hydroxy-2,4-dimethylpentanoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,3S)-3-hydroxy-2,4-dimethylpentanoate is CC(C)[C@H](O)[C@@H](C)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,3S)-3-hydroxy-2,4-dimethylpentanoate?
The InChIKey is DGVBPOXVXHYRMX-FLTCSQOGSA-N. The full InChI is InChI=1S/C23H36O3/c1-15(2)21(24)17(4)22(25)26-20-14-16(3)12-13-19(20)23(5,6)18-10-8-7-9-11-18/h7-11,15-17,19-21,24H,12-14H2,1-6H3/t16-,17-,19-,20-,21+/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,3S)-3-hydroxy-2,4-dimethylpentanoate?
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,3S)-3-hydroxy-2,4-dimethylpentanoate has a molecular weight of 360.54 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,3S)-3-hydroxy-2,4-dimethylpentanoate is sourced from PubChem (CID 10713574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).