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

C25H40O4 — CID 11014972

IUPAC[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-ethyl-5-hydroxy-2-(2-hydroxyethyl)pentanoate
SMILESCC[C@@](CCO)(CCCO)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1
InChIInChI=1S/C25H40O4/c1-5-25(15-17-27,14-9-16-26)23(28)29-22-18-19(2)12-13-21(22)24(3,4)20-10-7-6-8-11-20/h6-8,10-11,19,21-22,26-27H,5,9,12-18H2,1-4H3/t19-,21-,22-,25+/m1/s1
InChIKeyJDDNDTIYBBABDQ-DYZUWXGSSA-N
MW404.59 g/mol
LogP4.86
Rot. Bonds10

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

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-ethyl-5-hydroxy-2-(2-hydroxyethyl)pentanoate (PubChem CID 11014972) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-ethyl-5-hydroxy-2-(2-hydroxyethyl)pentanoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-ethyl-5-hydroxy-2-(2-hydroxyethyl)pentanoate
PubChem CID11014972
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-ethyl-5-hydroxy-2-(2-hydroxyethyl)pentanoate
SMILESCC[C@@](CCO)(CCCO)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1
InChIInChI=1S/C25H40O4/c1-5-25(15-17-27,14-9-16-26)23(28)29-22-18-19(2)12-13-21(22)24(3,4)20-10-7-6-8-11-20/h6-8,10-11,19,21-22,26-27H,5,9,12-18H2,1-4H3/t19-,21-,22-,25+/m1/s1
InChIKeyJDDNDTIYBBABDQ-DYZUWXGSSA-N
XLogP4.86
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.59
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-ethyl-5-hydroxy-2-(2-hydroxyethyl)pentanoate with MolForge

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Launch Full Analysis

Related Compounds

[(5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dimethylpropanoate
CID 173009492
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-methyl-2-phenylpropanoate
CID 10385014
[(1S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate
CID 57243297
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxobutanoate
CID 11088396
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-bromoacetate
CID 11121741
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate
CID 13141742
[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-oxoacetate
CID 101408696
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] oxirane-2-carboxylate
CID 14288033
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-methylsulfanylcarbothioyloxy-2-phenylpropanoate
CID 15907654
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(4-ethoxyphenyl)prop-2-enoate
CID 15320016
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-2-methylpropanoate
CID 10694870
[(1S,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E)-2-hydroxyiminoacetate
CID 177398917

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-ethyl-5-hydroxy-2-(2-hydroxyethyl)pentanoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-ethyl-5-hydroxy-2-(2-hydroxyethyl)pentanoate (CID 11014972) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-ethyl-5-hydroxy-2-(2-hydroxyethyl)pentanoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-ethyl-5-hydroxy-2-(2-hydroxyethyl)pentanoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-ethyl-5-hydroxy-2-(2-hydroxyethyl)pentanoate is CC[C@@](CCO)(CCCO)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] (2S)-2-ethyl-5-hydroxy-2-(2-hydroxyethyl)pentanoate?
The InChIKey is JDDNDTIYBBABDQ-DYZUWXGSSA-N. The full InChI is InChI=1S/C25H40O4/c1-5-25(15-17-27,14-9-16-26)23(28)29-22-18-19(2)12-13-21(22)24(3,4)20-10-7-6-8-11-20/h6-8,10-11,19,21-22,26-27H,5,9,12-18H2,1-4H3/t19-,21-,22-,25+/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-ethyl-5-hydroxy-2-(2-hydroxyethyl)pentanoate?
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-ethyl-5-hydroxy-2-(2-hydroxyethyl)pentanoate has a molecular weight of 404.59 g/mol, XLogP of 4.86, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-ethyl-5-hydroxy-2-(2-hydroxyethyl)pentanoate is sourced from PubChem (CID 11014972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).