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

C12H22O3Si — CID 11459165

IUPAC(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclohex-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C=CC(=O)C[C@H]1O
InChIInChI=1S/C12H22O3Si/c1-12(2,3)16(4,5)15-11-7-6-9(13)8-10(11)14/h6-7,10-11,14H,8H2,1-5H3/t10-,11-/m1/s1
InChIKeyCMTZTMLBUCUEDG-GHMZBOCLSA-N
MW242.39 g/mol
LogP2.27
Rot. Bonds2

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

(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclohex-2-en-1-one (PubChem CID 11459165) has the molecular formula C12H22O3Si and a molecular weight of 242.39 g/mol. Its IUPAC name is (4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclohex-2-en-1-one
PubChem CID11459165
Molecular FormulaC12H22O3Si
Molecular Weight242.39 g/mol
Exact Mass242.13
IUPAC Name(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclohex-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C=CC(=O)C[C@H]1O
InChIInChI=1S/C12H22O3Si/c1-12(2,3)16(4,5)15-11-7-6-9(13)8-10(11)14/h6-7,10-11,14H,8H2,1-5H3/t10-,11-/m1/s1
InChIKeyCMTZTMLBUCUEDG-GHMZBOCLSA-N
XLogP2.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 52.27
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 (4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclohex-2-en-1-one?
The IUPAC name of (4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclohex-2-en-1-one (CID 11459165) is (4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for (4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclohex-2-en-1-one?
The canonical SMILES for (4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclohex-2-en-1-one is CC(C)(C)[Si](C)(C)O[C@@H]1C=CC(=O)C[C@H]1O.
What is the InChIKey of (4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclohex-2-en-1-one?
The InChIKey is CMTZTMLBUCUEDG-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H22O3Si/c1-12(2,3)16(4,5)15-11-7-6-9(13)8-10(11)14/h6-7,10-11,14H,8H2,1-5H3/t10-,11-/m1/s1.
What are the key properties of (4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclohex-2-en-1-one?
(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclohex-2-en-1-one has a molecular weight of 242.39 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 11459165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).