(2R,3S,4S)-3-butyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-phenylcyclohexan-1-one

C24H40O2Si — CID 134954625

IUPAC(2R,3S,4S)-3-butyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-phenylcyclohexan-1-one
SMILESCCCC[C@H]1[C@H](c2ccccc2)C(=O)CC[C@]1(C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H40O2Si/c1-8-9-15-20-22(19-13-11-10-12-14-19)21(25)16-17-24(20,5)18-26-27(6,7)23(2,3)4/h10-14,20,22H,8-9,15-18H2,1-7H3/t20-,22-,24+/m0/s1
InChIKeyDEXPLHUJGHWTDG-ODGPQVTHSA-N
MW388.67 g/mol
LogP6.97
Rot. Bonds7

About (2R,3S,4S)-3-butyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-phenylcyclohexan-1-one

(2R,3S,4S)-3-butyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-phenylcyclohexan-1-one (PubChem CID 134954625) has the molecular formula C24H40O2Si and a molecular weight of 388.67 g/mol. Its IUPAC name is (2R,3S,4S)-3-butyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-phenylcyclohexan-1-one.

Molecular Properties

Compound Name(2R,3S,4S)-3-butyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-phenylcyclohexan-1-one
PubChem CID134954625
Molecular FormulaC24H40O2Si
Molecular Weight388.67 g/mol
Exact Mass388.28
IUPAC Name(2R,3S,4S)-3-butyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-phenylcyclohexan-1-one
SMILESCCCC[C@H]1[C@H](c2ccccc2)C(=O)CC[C@]1(C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H40O2Si/c1-8-9-15-20-22(19-13-11-10-12-14-19)21(25)16-17-24(20,5)18-26-27(6,7)23(2,3)4/h10-14,20,22H,8-9,15-18H2,1-7H3/t20-,22-,24+/m0/s1
InChIKeyDEXPLHUJGHWTDG-ODGPQVTHSA-N
XLogP6.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.67
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,3S,4S)-3-butyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-phenylcyclohexan-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-(4-Fluoro-3-methylphenyl)-4-(t-butyldimethylsilyloxy)-6, 6-dimethylcyclohex-2-en-1-carboxaldehyde
CID 10090968
4-[Tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)cyclohexane-1-carbaldehyde
CID 58381018
trans-(3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2,3,6-trifluorophenyl)cyclohexan-1-one
CID 89792180
(4-(((Tert-butyldimethylsilyl)oxy)methyl)-1-methylcyclohexyl)(2,6-difluorophenyl)methanone
CID 90041710
(3S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylnonan-2-one
CID 11101968
7-Phenyl-6-triethylsilyloxyheptan-2-one
CID 11220932
2-[4-[Tert-butyl(dimethyl)silyl]oxy-2,2,6,6-tetramethylcyclohexylidene]-1-phenylethanone
CID 13601424
(5S,6R)-6-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]cyclohept-3-en-1-one
CID 16107329
2-Allyl-2-((R)-((R)-1-(((tert-butyldimethylsilyl)oxy)methyl)-2-oxocyclohexyl)(phenyl)methyl)malononitrile
CID 44543561
2-Allyl-2-((S)-((R)-1-(((tert-butyldimethylsilyl)oxy)methyl)-2-oxocyclohexyl)(phenyl)methyl)malononitrile
CID 44543573
4-Phenyl-1-tri(propan-2-yl)silyloxybutan-2-one
CID 86001125
(1S,2S,4aR,8aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4a-dimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbaldehyde
CID 101134965

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-3-butyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-phenylcyclohexan-1-one?
The IUPAC name of (2R,3S,4S)-3-butyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-phenylcyclohexan-1-one (CID 134954625) is (2R,3S,4S)-3-butyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-phenylcyclohexan-1-one.
What is the SMILES notation for (2R,3S,4S)-3-butyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-phenylcyclohexan-1-one?
The canonical SMILES for (2R,3S,4S)-3-butyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-phenylcyclohexan-1-one is CCCC[C@H]1[C@H](c2ccccc2)C(=O)CC[C@]1(C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,3S,4S)-3-butyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-phenylcyclohexan-1-one?
The InChIKey is DEXPLHUJGHWTDG-ODGPQVTHSA-N. The full InChI is InChI=1S/C24H40O2Si/c1-8-9-15-20-22(19-13-11-10-12-14-19)21(25)16-17-24(20,5)18-26-27(6,7)23(2,3)4/h10-14,20,22H,8-9,15-18H2,1-7H3/t20-,22-,24+/m0/s1.
What are the key properties of (2R,3S,4S)-3-butyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-phenylcyclohexan-1-one?
(2R,3S,4S)-3-butyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-phenylcyclohexan-1-one has a molecular weight of 388.67 g/mol, XLogP of 6.97, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-3-butyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-phenylcyclohexan-1-one is sourced from PubChem (CID 134954625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).