cis-(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2,5,6-tetramethylcyclohexan-1-one

C16H32O3Si — CID 101339446

IUPACcis-(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2,5,6-tetramethylcyclohexan-1-one
SMILESCC1C(=O)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]1(C)O
InChIInChI=1S/C16H32O3Si/c1-11-13(17)15(5,6)12(10-16(11,7)18)19-20(8,9)14(2,3)4/h11-12,18H,10H2,1-9H3/t11?,12-,16-/m0/s1
InChIKeyGSEAIYWJPKHIKV-GAKQDWLJSA-N
MW300.52 g/mol
LogP3.76
Rot. Bonds2

About cis-(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2,5,6-tetramethylcyclohexan-1-one

cis-(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2,5,6-tetramethylcyclohexan-1-one (PubChem CID 101339446) has the molecular formula C16H32O3Si and a molecular weight of 300.52 g/mol. Its IUPAC name is cis-(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2,5,6-tetramethylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2,5,6-tetramethylcyclohexan-1-one
PubChem CID101339446
Molecular FormulaC16H32O3Si
Molecular Weight300.52 g/mol
Exact Mass300.21
IUPAC Namecis-(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2,5,6-tetramethylcyclohexan-1-one
SMILESCC1C(=O)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]1(C)O
InChIInChI=1S/C16H32O3Si/c1-11-13(17)15(5,6)12(10-16(11,7)18)19-20(8,9)14(2,3)4/h11-12,18H,10H2,1-9H3/t11?,12-,16-/m0/s1
InChIKeyGSEAIYWJPKHIKV-GAKQDWLJSA-N
XLogP3.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.52
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2,5,6-tetramethylcyclohexan-1-one?
The IUPAC name of cis-(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2,5,6-tetramethylcyclohexan-1-one (CID 101339446) is cis-(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2,5,6-tetramethylcyclohexan-1-one.
What is the SMILES notation for cis-(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2,5,6-tetramethylcyclohexan-1-one?
The canonical SMILES for cis-(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2,5,6-tetramethylcyclohexan-1-one is CC1C(=O)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]1(C)O.
What is the InChIKey of cis-(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2,5,6-tetramethylcyclohexan-1-one?
The InChIKey is GSEAIYWJPKHIKV-GAKQDWLJSA-N. The full InChI is InChI=1S/C16H32O3Si/c1-11-13(17)15(5,6)12(10-16(11,7)18)19-20(8,9)14(2,3)4/h11-12,18H,10H2,1-9H3/t11?,12-,16-/m0/s1.
What are the key properties of cis-(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2,5,6-tetramethylcyclohexan-1-one?
cis-(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2,5,6-tetramethylcyclohexan-1-one has a molecular weight of 300.52 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2,5,6-tetramethylcyclohexan-1-one is sourced from PubChem (CID 101339446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).