(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylcyclohex-2-en-1-one

C13H24O3Si — CID 11065053

IUPAC(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylcyclohex-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C=CC(=O)C[C@]1(C)O
InChIInChI=1S/C13H24O3Si/c1-12(2,3)17(5,6)16-11-8-7-10(14)9-13(11,4)15/h7-8,11,15H,9H2,1-6H3/t11-,13+/m1/s1
InChIKeyVHRWMHQKHLRPGI-YPMHNXCESA-N
MW256.42 g/mol
LogP2.66
Rot. Bonds2

About (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylcyclohex-2-en-1-one

(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylcyclohex-2-en-1-one (PubChem CID 11065053) has the molecular formula C13H24O3Si and a molecular weight of 256.42 g/mol. Its IUPAC name is (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylcyclohex-2-en-1-one
PubChem CID11065053
Molecular FormulaC13H24O3Si
Molecular Weight256.42 g/mol
Exact Mass256.15
IUPAC Name(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylcyclohex-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C=CC(=O)C[C@]1(C)O
InChIInChI=1S/C13H24O3Si/c1-12(2,3)17(5,6)16-11-8-7-10(14)9-13(11,4)15/h7-8,11,15H,9H2,1-6H3/t11-,13+/m1/s1
InChIKeyVHRWMHQKHLRPGI-YPMHNXCESA-N
XLogP2.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxycyclohex-2-en-1-one
CID 11701608
(4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-6-trimethylsilyloxycyclohex-2-en-1-one
CID 11973980
(4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dihydroxy-6-methylcyclohex-2-en-1-one
CID 11973981
(4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-2-en-1-one
CID 12052560
(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclohex-2-en-1-one
CID 17752397
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-2-en-1-one
CID 24814599
(4R,5S)-5-ethyl-4,5-dihydroxycyclohex-2-en-1-one
CID 53329193
5-[Tert-butyl(dimethyl)silyl]oxy-4,6-dihydroxy-6-methylcyclohex-2-en-1-one
CID 73158193
(4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-6-methylcyclohex-2-en-1-one
CID 135010345
(4R,5S)-5-ethenyl-4-triethylsilyloxycyclohex-2-en-1-one
CID 164665587
(5S)-5-ethenyl-4-triethylsilyloxycyclohex-2-en-1-one
CID 173801505
(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethenylcyclohex-2-en-1-one
CID 10658492

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylcyclohex-2-en-1-one?
The IUPAC name of (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylcyclohex-2-en-1-one (CID 11065053) is (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylcyclohex-2-en-1-one.
What is the SMILES notation for (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylcyclohex-2-en-1-one?
The canonical SMILES for (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylcyclohex-2-en-1-one is CC(C)(C)[Si](C)(C)O[C@@H]1C=CC(=O)C[C@]1(C)O.
What is the InChIKey of (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylcyclohex-2-en-1-one?
The InChIKey is VHRWMHQKHLRPGI-YPMHNXCESA-N. The full InChI is InChI=1S/C13H24O3Si/c1-12(2,3)17(5,6)16-11-8-7-10(14)9-13(11,4)15/h7-8,11,15H,9H2,1-6H3/t11-,13+/m1/s1.
What are the key properties of (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylcyclohex-2-en-1-one?
(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylcyclohex-2-en-1-one has a molecular weight of 256.42 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylcyclohex-2-en-1-one is sourced from PubChem (CID 11065053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).