(4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)cyclohex-2-en-1-one

C13H24O3Si — CID 11230620

IUPAC(4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)cyclohex-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C=CC(=O)[C@@H](CO)C1
InChIInChI=1S/C13H24O3Si/c1-13(2,3)17(4,5)16-11-6-7-12(15)10(8-11)9-14/h6-7,10-11,14H,8-9H2,1-5H3/t10-,11-/m1/s1
InChIKeyMIBFIVUHRPQNDJ-GHMZBOCLSA-N
MW256.42 g/mol
LogP2.51
Rot. Bonds3

About (4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)cyclohex-2-en-1-one

(4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)cyclohex-2-en-1-one (PubChem CID 11230620) has the molecular formula C13H24O3Si and a molecular weight of 256.42 g/mol. Its IUPAC name is (4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)cyclohex-2-en-1-one
PubChem CID11230620
Molecular FormulaC13H24O3Si
Molecular Weight256.42 g/mol
Exact Mass256.15
IUPAC Name(4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)cyclohex-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C=CC(=O)[C@@H](CO)C1
InChIInChI=1S/C13H24O3Si/c1-13(2,3)17(4,5)16-11-6-7-12(15)10(8-11)9-14/h6-7,10-11,14H,8-9H2,1-5H3/t10-,11-/m1/s1
InChIKeyMIBFIVUHRPQNDJ-GHMZBOCLSA-N
XLogP2.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.42
LogP ≤ 52.51
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

(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
5-[Tert-butyl(dimethyl)silyl]oxy-4,6-dihydroxy-6-methylcyclohex-2-en-1-one
CID 73158193
(4S,5S)-5-methyl-4-((trimethylsilyl)oxy)cyclohex-2-en-1-one
CID 86277847
(4R,5S)-5-ethenyl-4-triethylsilyloxycyclohex-2-en-1-one
CID 164665587
4-Hydroxy-5-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-one
CID 57322812
(4S,5S)-4-[(Z)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-5-[(2E,5Z)-1-hydroxyocta-2,5-dienyl]cyclopent-2-en-1-one
CID 140749978
(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxycyclohex-3-ene-1-carboxylic acid
CID 142751993
(5S)-5-ethenyl-4-triethylsilyloxycyclohex-2-en-1-one
CID 173801505
(4R,5S,6S,7S)-4-hydroxy-5,7-dimethyl-6-triethylsilyloxycyclohept-2-en-1-one
CID 10062448

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)cyclohex-2-en-1-one?
The IUPAC name of (4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)cyclohex-2-en-1-one (CID 11230620) is (4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)cyclohex-2-en-1-one.
What is the SMILES notation for (4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)cyclohex-2-en-1-one?
The canonical SMILES for (4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)cyclohex-2-en-1-one is CC(C)(C)[Si](C)(C)O[C@@H]1C=CC(=O)[C@@H](CO)C1.
What is the InChIKey of (4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)cyclohex-2-en-1-one?
The InChIKey is MIBFIVUHRPQNDJ-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H24O3Si/c1-13(2,3)17(4,5)16-11-6-7-12(15)10(8-11)9-14/h6-7,10-11,14H,8-9H2,1-5H3/t10-,11-/m1/s1.
What are the key properties of (4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)cyclohex-2-en-1-one?
(4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)cyclohex-2-en-1-one has a molecular weight of 256.42 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 11230620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).