methyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-5-methylcyclohexene-1-carboxylate

C16H30O4Si — CID 162372938

IUPACmethyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-5-methylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(O)CCC(C)(CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C16H30O4Si/c1-15(2,3)21(6,7)20-11-16(4)9-8-13(17)12(10-16)14(18)19-5/h17H,8-11H2,1-7H3
InChIKeyXGTFQIGSCOJBDJ-UHFFFAOYSA-N
MW314.50 g/mol
LogP4.18
Rot. Bonds4

About methyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-5-methylcyclohexene-1-carboxylate

methyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-5-methylcyclohexene-1-carboxylate (PubChem CID 162372938) has the molecular formula C16H30O4Si and a molecular weight of 314.50 g/mol. Its IUPAC name is methyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-5-methylcyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-5-methylcyclohexene-1-carboxylate
PubChem CID162372938
Molecular FormulaC16H30O4Si
Molecular Weight314.50 g/mol
Exact Mass314.19
IUPAC Namemethyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-5-methylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(O)CCC(C)(CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C16H30O4Si/c1-15(2,3)21(6,7)20-11-16(4)9-8-13(17)12(10-16)14(18)19-5/h17H,8-11H2,1-7H3
InChIKeyXGTFQIGSCOJBDJ-UHFFFAOYSA-N
XLogP4.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 8-hydroxy-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
CID 54688327
4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylpyrrolidin-2-one
CID 153401151
methyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidine-2-carboxylate
CID 11694918
4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dimethylpyrrolidin-2-one
CID 153401170
methyl (4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethylcyclopentene-1-carboxylate
CID 102010141
methyl (2aS,4aR,6R,7aS,7bR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7b-dimethyl-4-oxo-1,2,2a,3,4a,5,7,7a-octahydrocyclobuta[e]indene-3-carboxylate
CID 24755703
1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclobutan-1-ol
CID 70362766
4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohexan-1-one;6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxylic acid
CID 160835973
[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methanol
CID 59000904
methyl 1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylcyclobutane-1-carboxylate
CID 174067211
methyl (4R,10aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-oxo-2,3,4,8,9,10-hexahydro-1H-cyclopenta[i]indolizine-7-carboxylate
CID 11153193
methyl 5-cyano-5-(4-cyanophenyl)-2-hydroxycyclohexene-1-carboxylate
CID 54723120

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-5-methylcyclohexene-1-carboxylate?
The IUPAC name of methyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-5-methylcyclohexene-1-carboxylate (CID 162372938) is methyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-5-methylcyclohexene-1-carboxylate.
What is the SMILES notation for methyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-5-methylcyclohexene-1-carboxylate?
The canonical SMILES for methyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-5-methylcyclohexene-1-carboxylate is COC(=O)C1=C(O)CCC(C)(CO[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of methyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-5-methylcyclohexene-1-carboxylate?
The InChIKey is XGTFQIGSCOJBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4Si/c1-15(2,3)21(6,7)20-11-16(4)9-8-13(17)12(10-16)14(18)19-5/h17H,8-11H2,1-7H3.
What are the key properties of methyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-5-methylcyclohexene-1-carboxylate?
methyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-5-methylcyclohexene-1-carboxylate has a molecular weight of 314.50 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-5-methylcyclohexene-1-carboxylate is sourced from PubChem (CID 162372938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).