(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one

C18H34O3Si — CID 14108214

IUPAC(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one
SMILESCC(=O)CC[C@@]1(C)C(=O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C18H34O3Si/c1-13(19)11-12-18(6)14(2)15(9-10-16(18)20)21-22(7,8)17(3,4)5/h14-15H,9-12H2,1-8H3/t14-,15+,18+/m0/s1
InChIKeyWFJBQEMAEYZFCE-HDMKZQKVSA-N
MW326.55 g/mol
LogP4.75
Rot. Bonds5

About (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one

(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one (PubChem CID 14108214) has the molecular formula C18H34O3Si and a molecular weight of 326.55 g/mol. Its IUPAC name is (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one.

Molecular Properties

Compound Name(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one
PubChem CID14108214
Molecular FormulaC18H34O3Si
Molecular Weight326.55 g/mol
Exact Mass326.23
IUPAC Name(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one
SMILESCC(=O)CC[C@@]1(C)C(=O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C18H34O3Si/c1-13(19)11-12-18(6)14(2)15(9-10-16(18)20)21-22(7,8)17(3,4)5/h14-15H,9-12H2,1-8H3/t14-,15+,18+/m0/s1
InChIKeyWFJBQEMAEYZFCE-HDMKZQKVSA-N
XLogP4.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.55
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 11808158
3-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-6-oxocyclohexyl]propanoic acid
CID 10947445
(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylcyclohexan-1-one
CID 11807310
(-)-(R)-3-(4-((tert-Butyldimethylsilyl)oxy)butyl))-4,4-dimethylcyclohexanone
CID 57336727
(+)-(R)-3-(4-((tert-Butyldimethylsilyl)oxy)butyl)-3-methylcyclohexanone
CID 131746606
methyl 3-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-6-oxocyclohexyl]propanoate
CID 15299290
trans-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylcyclohexan-1-one
CID 11097207
(5R)-7-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]-5-methylheptan-2-one
CID 11257930
2-[4-[Tert-butyl(dimethyl)silyl]oxybutyl]-2-methylcyclohexan-1-one
CID 11312577
(5R,6R,9S,10R)-3,6-dimethyl-9-propan-2-yl-10-triethylsilyloxyspiro[4.5]decan-4-one
CID 25022876
(4aR,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-4a,8a-dimethyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
CID 134874795
(6R)-6-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-trimethylsilylheptan-2-one
CID 134874966

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one?
The IUPAC name of (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one (CID 14108214) is (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one.
What is the SMILES notation for (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one?
The canonical SMILES for (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one is CC(=O)CC[C@@]1(C)C(=O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C.
What is the InChIKey of (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one?
The InChIKey is WFJBQEMAEYZFCE-HDMKZQKVSA-N. The full InChI is InChI=1S/C18H34O3Si/c1-13(19)11-12-18(6)14(2)15(9-10-16(18)20)21-22(7,8)17(3,4)5/h14-15H,9-12H2,1-8H3/t14-,15+,18+/m0/s1.
What are the key properties of (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one?
(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one has a molecular weight of 326.55 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one is sourced from PubChem (CID 14108214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).