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

C24H30O3 — CID 13005499

IUPAC[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-2-phenylacetate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@H](O)c2ccccc2)C1
InChIInChI=1S/C24H30O3/c1-17-14-15-20(24(2,3)19-12-8-5-9-13-19)21(16-17)27-23(26)22(25)18-10-6-4-7-11-18/h4-13,17,20-22,25H,14-16H2,1-3H3/t17-,20-,21-,22-/m1/s1
InChIKeyPLBYOXDTQIUGGQ-BRKWEVRTSA-N
MW366.50 g/mol
LogP5.05
Rot. Bonds5

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

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-2-phenylacetate (PubChem CID 13005499) has the molecular formula C24H30O3 and a molecular weight of 366.50 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-2-phenylacetate
PubChem CID13005499
Molecular FormulaC24H30O3
Molecular Weight366.50 g/mol
Exact Mass366.22
IUPAC Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-2-phenylacetate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@H](O)c2ccccc2)C1
InChIInChI=1S/C24H30O3/c1-17-14-15-20(24(2,3)19-12-8-5-9-13-19)21(16-17)27-23(26)22(25)18-10-6-4-7-11-18/h4-13,17,20-22,25H,14-16H2,1-3H3/t17-,20-,21-,22-/m1/s1
InChIKeyPLBYOXDTQIUGGQ-BRKWEVRTSA-N
XLogP5.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.50
LogP ≤ 55.05
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)-2-hydroxy-2-phenylacetate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-2-phenylacetate (CID 13005499) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-2-phenylacetate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-2-phenylacetate is C[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@H](O)c2ccccc2)C1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-2-phenylacetate?
The InChIKey is PLBYOXDTQIUGGQ-BRKWEVRTSA-N. The full InChI is InChI=1S/C24H30O3/c1-17-14-15-20(24(2,3)19-12-8-5-9-13-19)21(16-17)27-23(26)22(25)18-10-6-4-7-11-18/h4-13,17,20-22,25H,14-16H2,1-3H3/t17-,20-,21-,22-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-2-phenylacetate?
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-2-phenylacetate has a molecular weight of 366.50 g/mol, XLogP of 5.05, 5 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)-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 13005499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).