methyl 4-[[tert-butyl(diphenyl)silyl]oxymethyl]bicyclo[2.2.2]octane-1-carboxylate

C27H36O3Si — CID 142526845

IUPACmethyl 4-[[tert-butyl(diphenyl)silyl]oxymethyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)(CC1)CC2
InChIInChI=1S/C27H36O3Si/c1-25(2,3)31(22-11-7-5-8-12-22,23-13-9-6-10-14-23)30-21-26-15-18-27(19-16-26,20-17-26)24(28)29-4/h5-14H,15-21H2,1-4H3
InChIKeyGMKQAUQYLLIHOS-UHFFFAOYSA-N
MW436.67 g/mol
LogP5.08
Rot. Bonds6

About methyl 4-[[tert-butyl(diphenyl)silyl]oxymethyl]bicyclo[2.2.2]octane-1-carboxylate

methyl 4-[[tert-butyl(diphenyl)silyl]oxymethyl]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 142526845) has the molecular formula C27H36O3Si and a molecular weight of 436.67 g/mol. Its IUPAC name is methyl 4-[[tert-butyl(diphenyl)silyl]oxymethyl]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[tert-butyl(diphenyl)silyl]oxymethyl]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID142526845
Molecular FormulaC27H36O3Si
Molecular Weight436.67 g/mol
Exact Mass436.24
IUPAC Namemethyl 4-[[tert-butyl(diphenyl)silyl]oxymethyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)(CC1)CC2
InChIInChI=1S/C27H36O3Si/c1-25(2,3)31(22-11-7-5-8-12-22,23-13-9-6-10-14-23)30-21-26-15-18-27(19-16-26,20-17-26)24(28)29-4/h5-14H,15-21H2,1-4H3
InChIKeyGMKQAUQYLLIHOS-UHFFFAOYSA-N
XLogP5.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.67
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-[[tert-butyl(diphenyl)silyl]oxymethyl]bicyclo[2.2.2]octane-1-carboxylate with MolForge

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Related Compounds

(E)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]prop-2-enoic acid
CID 160957767
benzyl (E)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]prop-2-enoate
CID 142527042
1-bicyclo[1.1.1]pentanylmethoxy-tert-butyl-diphenylsilane
CID 142733105
[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl] N-methylcarbamate
CID 91395092
tert-butyl-[[4-(2-methoxyethenyl)-1-bicyclo[2.2.1]heptanyl]methoxy]-diphenylsilane
CID 170737732
methyl (1R,2R)-2-acetyloxy-1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopent-3-ene-1-carboxylate
CID 67024439
1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-dimethylcyclohexa-2,5-diene-1-carboxylic acid
CID 135075131
methyl (2Z)-2-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyloxolan-2-ylidene]propanoate
CID 101152428
methyl (1R,2R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2-dimethylcyclohex-3-ene-1-carboxylate
CID 102593768
methyl (1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]-2-methylcyclohex-3-ene-1-carboxylate
CID 102211158
2-[tert-butyl(diphenyl)silyl]oxyacetic acid
CID 11141564
4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylcyclohexan-1-ol
CID 66761813

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[tert-butyl(diphenyl)silyl]oxymethyl]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-[[tert-butyl(diphenyl)silyl]oxymethyl]bicyclo[2.2.2]octane-1-carboxylate (CID 142526845) is methyl 4-[[tert-butyl(diphenyl)silyl]oxymethyl]bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-[[tert-butyl(diphenyl)silyl]oxymethyl]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-[[tert-butyl(diphenyl)silyl]oxymethyl]bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)(CC1)CC2.
What is the InChIKey of methyl 4-[[tert-butyl(diphenyl)silyl]oxymethyl]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is GMKQAUQYLLIHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O3Si/c1-25(2,3)31(22-11-7-5-8-12-22,23-13-9-6-10-14-23)30-21-26-15-18-27(19-16-26,20-17-26)24(28)29-4/h5-14H,15-21H2,1-4H3.
What are the key properties of methyl 4-[[tert-butyl(diphenyl)silyl]oxymethyl]bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-[[tert-butyl(diphenyl)silyl]oxymethyl]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 436.67 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[tert-butyl(diphenyl)silyl]oxymethyl]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 142526845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).