(2R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)-2,4-dimethylcyclohex-3-en-1-one

C16H30O3Si — CID 11748546

IUPAC(2R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)-2,4-dimethylcyclohex-3-en-1-one
SMILESCC1=C(CO[Si](C)(C)C(C)(C)C)[C@](C)(CO)C(=O)CC1
InChIInChI=1S/C16H30O3Si/c1-12-8-9-14(18)16(5,11-17)13(12)10-19-20(6,7)15(2,3)4/h17H,8-11H2,1-7H3/t16-/m0/s1
InChIKeyWCPMYXUJMAQPRS-INIZCTEOSA-N
MW298.50 g/mol
LogP3.69
Rot. Bonds4

About (2R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)-2,4-dimethylcyclohex-3-en-1-one

(2R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)-2,4-dimethylcyclohex-3-en-1-one (PubChem CID 11748546) has the molecular formula C16H30O3Si and a molecular weight of 298.50 g/mol. Its IUPAC name is (2R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)-2,4-dimethylcyclohex-3-en-1-one.

Molecular Properties

Compound Name(2R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)-2,4-dimethylcyclohex-3-en-1-one
PubChem CID11748546
Molecular FormulaC16H30O3Si
Molecular Weight298.50 g/mol
Exact Mass298.20
IUPAC Name(2R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)-2,4-dimethylcyclohex-3-en-1-one
SMILESCC1=C(CO[Si](C)(C)C(C)(C)C)[C@](C)(CO)C(=O)CC1
InChIInChI=1S/C16H30O3Si/c1-12-8-9-14(18)16(5,11-17)13(12)10-19-20(6,7)15(2,3)4/h17H,8-11H2,1-7H3/t16-/m0/s1
InChIKeyWCPMYXUJMAQPRS-INIZCTEOSA-N
XLogP3.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.50
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[Tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-4-hydroxybutan-2-one
CID 135020379
3-[[Tert-butyl(dimethyl)silyl]oxymethyl]-2,2,4-trimethylcyclohex-3-en-1-one
CID 11076918
5-[Tert-butyl(dimethyl)silyl]oxy-3-(3-hydroxybutyl)-2,4,4-trimethylcyclohex-2-en-1-one
CID 11325286

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)-2,4-dimethylcyclohex-3-en-1-one?
The IUPAC name of (2R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)-2,4-dimethylcyclohex-3-en-1-one (CID 11748546) is (2R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)-2,4-dimethylcyclohex-3-en-1-one.
What is the SMILES notation for (2R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)-2,4-dimethylcyclohex-3-en-1-one?
The canonical SMILES for (2R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)-2,4-dimethylcyclohex-3-en-1-one is CC1=C(CO[Si](C)(C)C(C)(C)C)[C@](C)(CO)C(=O)CC1.
What is the InChIKey of (2R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)-2,4-dimethylcyclohex-3-en-1-one?
The InChIKey is WCPMYXUJMAQPRS-INIZCTEOSA-N. The full InChI is InChI=1S/C16H30O3Si/c1-12-8-9-14(18)16(5,11-17)13(12)10-19-20(6,7)15(2,3)4/h17H,8-11H2,1-7H3/t16-/m0/s1.
What are the key properties of (2R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)-2,4-dimethylcyclohex-3-en-1-one?
(2R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)-2,4-dimethylcyclohex-3-en-1-one has a molecular weight of 298.50 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)-2,4-dimethylcyclohex-3-en-1-one is sourced from PubChem (CID 11748546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).