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

C16H28O2Si — CID 162414307

IUPAC(2S,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-2-methylcyclohexan-1-one
SMILESC#C[C@@H]1CCC(=O)[C@@H](C)[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H28O2Si/c1-8-13-9-10-15(17)12(2)14(13)11-18-19(6,7)16(3,4)5/h1,12-14H,9-11H2,2-7H3/t12-,13+,14+/m0/s1
InChIKeyZZVKPZQYISOMOT-BFHYXJOUSA-N
MW280.48 g/mol
LogP3.87
Rot. Bonds3

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

(2S,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-2-methylcyclohexan-1-one (PubChem CID 162414307) has the molecular formula C16H28O2Si and a molecular weight of 280.48 g/mol. Its IUPAC name is (2S,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-2-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2S,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-2-methylcyclohexan-1-one
PubChem CID162414307
Molecular FormulaC16H28O2Si
Molecular Weight280.48 g/mol
Exact Mass280.19
IUPAC Name(2S,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-2-methylcyclohexan-1-one
SMILESC#C[C@@H]1CCC(=O)[C@@H](C)[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H28O2Si/c1-8-13-9-10-15(17)12(2)14(13)11-18-19(6,7)16(3,4)5/h1,12-14H,9-11H2,2-7H3/t12-,13+,14+/m0/s1
InChIKeyZZVKPZQYISOMOT-BFHYXJOUSA-N
XLogP3.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.48
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one
CID 59734106
(7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 134855082
(3S,3aR,4S,4aR,8aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one
CID 10712864
(3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylcyclohexan-1-one
CID 11165096
tert-butyl-dimethyl-[[(2R,3R)-3-methyloxolan-2-yl]methoxy]silane
CID 102031042
(4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-one
CID 11402212
trans-(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropan-1-amine
CID 15042667
(3R,4aR,7S,8R,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one
CID 10687324
(3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dimethylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 158698275
(2R,3S,4S,5S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(furan-2-yl)-2-methyl-4-nitrocyclohexan-1-one
CID 10546950
(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3,5-dimethyloxan-2-one
CID 11737786
[(1S,2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylcyclopropyl]methanol
CID 11160591

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-2-methylcyclohexan-1-one?
The IUPAC name of (2S,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-2-methylcyclohexan-1-one (CID 162414307) is (2S,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-2-methylcyclohexan-1-one.
What is the SMILES notation for (2S,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-2-methylcyclohexan-1-one?
The canonical SMILES for (2S,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-2-methylcyclohexan-1-one is C#C[C@@H]1CCC(=O)[C@@H](C)[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-2-methylcyclohexan-1-one?
The InChIKey is ZZVKPZQYISOMOT-BFHYXJOUSA-N. The full InChI is InChI=1S/C16H28O2Si/c1-8-13-9-10-15(17)12(2)14(13)11-18-19(6,7)16(3,4)5/h1,12-14H,9-11H2,2-7H3/t12-,13+,14+/m0/s1.
What are the key properties of (2S,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-2-methylcyclohexan-1-one?
(2S,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-2-methylcyclohexan-1-one has a molecular weight of 280.48 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-2-methylcyclohexan-1-one is sourced from PubChem (CID 162414307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).