trans-(2S,5R)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methylcyclohexan-1-one

C16H32O2Si — CID 11832982

IUPACtrans-(2S,5R)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methylcyclohexan-1-one
SMILESC[C@@H]1CC[C@@H]([C@H](C)CO[Si](C)(C)C(C)(C)C)C(=O)C1
InChIInChI=1S/C16H32O2Si/c1-12-8-9-14(15(17)10-12)13(2)11-18-19(6,7)16(3,4)5/h12-14H,8-11H2,1-7H3/t12-,13-,14+/m1/s1
InChIKeyORRQCQWLDNXVET-MCIONIFRSA-N
MW284.52 g/mol
LogP4.65
Rot. Bonds4

About trans-(2S,5R)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methylcyclohexan-1-one

trans-(2S,5R)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methylcyclohexan-1-one (PubChem CID 11832982) has the molecular formula C16H32O2Si and a molecular weight of 284.52 g/mol. Its IUPAC name is trans-(2S,5R)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2S,5R)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methylcyclohexan-1-one
PubChem CID11832982
Molecular FormulaC16H32O2Si
Molecular Weight284.52 g/mol
Exact Mass284.22
IUPAC Nametrans-(2S,5R)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methylcyclohexan-1-one
SMILESC[C@@H]1CC[C@@H]([C@H](C)CO[Si](C)(C)C(C)(C)C)C(=O)C1
InChIInChI=1S/C16H32O2Si/c1-12-8-9-14(15(17)10-12)13(2)11-18-19(6,7)16(3,4)5/h12-14H,8-11H2,1-7H3/t12-,13-,14+/m1/s1
InChIKeyORRQCQWLDNXVET-MCIONIFRSA-N
XLogP4.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.52
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[Tert-butyl(dimethyl)silyl]oxybutyl]cyclohexan-1-one
CID 10085307
(1S)-1-{[tert-Butyl(dimethyl)silyl]oxy}-1-cyclohexylbutan-2-one
CID 13228831
(-)-(R)-3-(4-((tert-Butyldimethylsilyl)oxy)butyl))-4,4-dimethylcyclohexanone
CID 57336727
(1R)-1-{[tert-Butyl(dimethyl)silyl]oxy}-1-cyclohexylbutan-2-one
CID 71421165
(+)-(R)-3-(4-((tert-Butyldimethylsilyl)oxy)butyl)-3-methylcyclohexanone
CID 131746606
3-(4-(2-((tert-Butyl(dimethyl)silyl)oxy)-4-oxocyclopentyl)butyl)-4-isopropylcyclohexanone
CID 496447
(3S)-3-[(2R,3R)-3,7-dimethyl-7-triethylsilyloxyoctan-2-yl]-3-methylcyclohexan-1-one
CID 10738709
2-[4-[Tert-butyl(dimethyl)silyl]oxybutyl]-2-methylcyclohexan-1-one
CID 11312577
trans-(2R,5S)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methylcyclohexan-1-one
CID 45378851
8-[Tert-butyl(dimethyl)silyl]oxy-4-methyloctan-2-one
CID 72824520
3-[1-[Tert-butyl(dimethyl)silyl]oxy-1-methyl-ethyl]cyclohexanone
CID 122214308
6-Methyl-3-[2-tri(propan-2-yl)silyloxyethyl]heptane-2,5-dione
CID 134838764

Frequently Asked Questions

What is the IUPAC name of trans-(2S,5R)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methylcyclohexan-1-one?
The IUPAC name of trans-(2S,5R)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methylcyclohexan-1-one (CID 11832982) is trans-(2S,5R)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methylcyclohexan-1-one.
What is the SMILES notation for trans-(2S,5R)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methylcyclohexan-1-one?
The canonical SMILES for trans-(2S,5R)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methylcyclohexan-1-one is C[C@@H]1CC[C@@H]([C@H](C)CO[Si](C)(C)C(C)(C)C)C(=O)C1.
What is the InChIKey of trans-(2S,5R)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methylcyclohexan-1-one?
The InChIKey is ORRQCQWLDNXVET-MCIONIFRSA-N. The full InChI is InChI=1S/C16H32O2Si/c1-12-8-9-14(15(17)10-12)13(2)11-18-19(6,7)16(3,4)5/h12-14H,8-11H2,1-7H3/t12-,13-,14+/m1/s1.
What are the key properties of trans-(2S,5R)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methylcyclohexan-1-one?
trans-(2S,5R)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methylcyclohexan-1-one has a molecular weight of 284.52 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,5R)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methylcyclohexan-1-one is sourced from PubChem (CID 11832982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).