(4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,6-trimethylcyclohex-2-en-1-one

C16H30O2Si — CID 101372674

IUPAC(4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,6-trimethylcyclohex-2-en-1-one
SMILESCC1=C[C@@H](CO[Si](C)(C)C(C)(C)C)CC(C)(C)C1=O
InChIInChI=1S/C16H30O2Si/c1-12-9-13(10-16(5,6)14(12)17)11-18-19(7,8)15(2,3)4/h9,13H,10-11H2,1-8H3/t13-/m1/s1
InChIKeyPSQAVKRZDLNSMI-CYBMUJFWSA-N
MW282.50 g/mol
LogP4.57
Rot. Bonds3

About (4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,6-trimethylcyclohex-2-en-1-one

(4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,6-trimethylcyclohex-2-en-1-one (PubChem CID 101372674) has the molecular formula C16H30O2Si and a molecular weight of 282.50 g/mol. Its IUPAC name is (4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,6-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,6-trimethylcyclohex-2-en-1-one
PubChem CID101372674
Molecular FormulaC16H30O2Si
Molecular Weight282.50 g/mol
Exact Mass282.20
IUPAC Name(4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,6-trimethylcyclohex-2-en-1-one
SMILESCC1=C[C@@H](CO[Si](C)(C)C(C)(C)C)CC(C)(C)C1=O
InChIInChI=1S/C16H30O2Si/c1-12-9-13(10-16(5,6)14(12)17)11-18-19(7,8)15(2,3)4/h9,13H,10-11H2,1-8H3/t13-/m1/s1
InChIKeyPSQAVKRZDLNSMI-CYBMUJFWSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.50
LogP ≤ 54.57
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

(5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-dimethylpyrrolidin-2-one
CID 91799042
3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyran-6-one
CID 134890514
(4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-one
CID 11402212
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-oxo-2,6-dihydropyridine-1-carboxylic acid
CID 162091438
(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-dimethyl-1-propanoylpyrrolidin-2-one
CID 101180860
tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(113C)methyl-5-oxo-2H-pyrrole-1-carboxylate
CID 10947872
6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-2H-pyran-5-one
CID 72819931
tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-dimethyl-2-oxopyrrolidine-1-carboxylate
CID 66622874
4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one
CID 59734106
9-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-1,4-dioxaspiro[4.5]decane-6,7-dione
CID 91115264
tert-butyl-dimethyl-[[(1R,5R)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]methoxy]silane
CID 132558837
tert-butyl-(2,3-dihydro-1H-pyrrol-3-ylmethoxy)-dimethylsilane
CID 67131023

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,6-trimethylcyclohex-2-en-1-one?
The IUPAC name of (4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,6-trimethylcyclohex-2-en-1-one (CID 101372674) is (4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,6-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for (4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,6-trimethylcyclohex-2-en-1-one?
The canonical SMILES for (4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,6-trimethylcyclohex-2-en-1-one is CC1=C[C@@H](CO[Si](C)(C)C(C)(C)C)CC(C)(C)C1=O.
What is the InChIKey of (4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,6-trimethylcyclohex-2-en-1-one?
The InChIKey is PSQAVKRZDLNSMI-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H30O2Si/c1-12-9-13(10-16(5,6)14(12)17)11-18-19(7,8)15(2,3)4/h9,13H,10-11H2,1-8H3/t13-/m1/s1.
What are the key properties of (4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,6-trimethylcyclohex-2-en-1-one?
(4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,6-trimethylcyclohex-2-en-1-one has a molecular weight of 282.50 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,6-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 101372674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).