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

C26H34O2 — CID 134901938

IUPAC[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R)-3-phenylbutanoate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)C[C@@H](C)c2ccccc2)C1
InChIInChI=1S/C26H34O2/c1-19-15-16-23(26(3,4)22-13-9-6-10-14-22)24(17-19)28-25(27)18-20(2)21-11-7-5-8-12-21/h5-14,19-20,23-24H,15-18H2,1-4H3/t19-,20-,23-,24-/m1/s1
InChIKeyNSIFYHACMHNYFB-FAYOUJPWSA-N
MW378.56 g/mol
LogP6.51
Rot. Bonds6

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

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R)-3-phenylbutanoate (PubChem CID 134901938) has the molecular formula C26H34O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R)-3-phenylbutanoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R)-3-phenylbutanoate
PubChem CID134901938
Molecular FormulaC26H34O2
Molecular Weight378.56 g/mol
Exact Mass378.26
IUPAC Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R)-3-phenylbutanoate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)C[C@@H](C)c2ccccc2)C1
InChIInChI=1S/C26H34O2/c1-19-15-16-23(26(3,4)22-13-9-6-10-14-22)24(17-19)28-25(27)18-20(2)21-11-7-5-8-12-21/h5-14,19-20,23-24H,15-18H2,1-4H3/t19-,20-,23-,24-/m1/s1
InChIKeyNSIFYHACMHNYFB-FAYOUJPWSA-N
XLogP6.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R)-3-phenylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate
CID 57243297
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-bromoacetate
CID 11121741
[(2R,3S)-1-ethoxy-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-1,5-dioxo-3-phenylpentan-2-yl]azanium chloride
CID 10505607
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-phenylbutanoate
CID 7053819
[(5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dimethylpropanoate
CID 173009492
[(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-dimethoxyphosphorylacetate
CID 135049705
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate
CID 11069876
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate
CID 13141742
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-methyl-2-phenylpropanoate
CID 10385014
[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-oxoacetate
CID 101408696
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S)-4,4,4-trifluoro-3-(4-methoxyanilino)butanoate
CID 11005301
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxobutanoate
CID 11088396

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R)-3-phenylbutanoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R)-3-phenylbutanoate (CID 134901938) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R)-3-phenylbutanoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R)-3-phenylbutanoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R)-3-phenylbutanoate is C[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)C[C@@H](C)c2ccccc2)C1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R)-3-phenylbutanoate?
The InChIKey is NSIFYHACMHNYFB-FAYOUJPWSA-N. The full InChI is InChI=1S/C26H34O2/c1-19-15-16-23(26(3,4)22-13-9-6-10-14-22)24(17-19)28-25(27)18-20(2)21-11-7-5-8-12-21/h5-14,19-20,23-24H,15-18H2,1-4H3/t19-,20-,23-,24-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R)-3-phenylbutanoate?
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R)-3-phenylbutanoate has a molecular weight of 378.56 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R)-3-phenylbutanoate is sourced from PubChem (CID 134901938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).