[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorobutanoate

C27H45FO3Si — CID 10624020

IUPAC[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorobutanoate
SMILESCC[C@](F)(CO[Si](C)(C)C(C)(C)C)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1
InChIInChI=1S/C27H45FO3Si/c1-10-27(28,19-30-32(8,9)25(3,4)5)24(29)31-23-18-20(2)16-17-22(23)26(6,7)21-14-12-11-13-15-21/h11-15,20,22-23H,10,16-19H2,1-9H3/t20-,22-,23-,27+/m1/s1
InChIKeyHFWSQBWZICXMAU-POHGFMBCSA-N
MW464.74 g/mol
LogP7.45
Rot. Bonds8

About [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorobutanoate

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorobutanoate (PubChem CID 10624020) has the molecular formula C27H45FO3Si and a molecular weight of 464.74 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorobutanoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorobutanoate
PubChem CID10624020
Molecular FormulaC27H45FO3Si
Molecular Weight464.74 g/mol
Exact Mass464.31
IUPAC Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorobutanoate
SMILESCC[C@](F)(CO[Si](C)(C)C(C)(C)C)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1
InChIInChI=1S/C27H45FO3Si/c1-10-27(28,19-30-32(8,9)25(3,4)5)24(29)31-23-18-20(2)16-17-22(23)26(6,7)21-14-12-11-13-15-21/h11-15,20,22-23H,10,16-19H2,1-9H3/t20-,22-,23-,27+/m1/s1
InChIKeyHFWSQBWZICXMAU-POHGFMBCSA-N
XLogP7.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.74
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

dimethyl 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate
CID 49831475
propan-2-yl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpentanoate
CID 58567270
[5-Methyl-2-(2-phenylpropan-2-yl)cyclohexyl] acetate
CID 85187126
[(1R,2R,3R,4R)-3-[[2-[3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropyl]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate
CID 12047944
1-O-methyl 3-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-fluoro-2-methylpropanedioate
CID 14785238
[Diacetyloxy-[3-[4-(4-fluorophenyl)cyclohexyl]oxypropyl]silyl] acetate
CID 18608428
trans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R)-2-(3,4-difluorophenyl)-1-heptylcyclopropane-1-carboxylate
CID 67329938
[4-[4-(4-Propylphenyl)silinan-1-yl]cyclohexyl] 3-fluoropropanoate
CID 123905203
Methyl 1-(1-dimethylsilyloxy-2,2-dimethylpropyl)-2,3,5,6-tetrafluoro-4-phenylcyclohexa-2,5-diene-1-carboxylate
CID 173011547
[(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxohept-2-enoate
CID 10649501
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,3S)-3-hydroxy-2,4-dimethylpentanoate
CID 10713574
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate
CID 11011673

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorobutanoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorobutanoate (CID 10624020) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorobutanoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorobutanoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorobutanoate is CC[C@](F)(CO[Si](C)(C)C(C)(C)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] (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorobutanoate?
The InChIKey is HFWSQBWZICXMAU-POHGFMBCSA-N. The full InChI is InChI=1S/C27H45FO3Si/c1-10-27(28,19-30-32(8,9)25(3,4)5)24(29)31-23-18-20(2)16-17-22(23)26(6,7)21-14-12-11-13-15-21/h11-15,20,22-23H,10,16-19H2,1-9H3/t20-,22-,23-,27+/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorobutanoate?
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorobutanoate has a molecular weight of 464.74 g/mol, XLogP of 7.45, 8 rotatable bonds, 0 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] (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorobutanoate is sourced from PubChem (CID 10624020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).