2-[(1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-2-bicyclo[2.2.2]octanyl]acetaldehyde

C18H32O2Si — CID 25053673

IUPAC2-[(1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-2-bicyclo[2.2.2]octanyl]acetaldehyde
SMILESC=C1C[C@]2(CO[Si](C)(C)C(C)(C)C)CC[C@H]1C[C@H]2CC=O
InChIInChI=1S/C18H32O2Si/c1-14-12-18(13-20-21(5,6)17(2,3)4)9-7-15(14)11-16(18)8-10-19/h10,15-16H,1,7-9,11-13H2,2-6H3/t15-,16+,18-/m0/s1
InChIKeyQBEPTCUIONLDBP-JZXOWHBKSA-N
MW308.54 g/mol
LogP4.96
Rot. Bonds5

About 2-[(1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-2-bicyclo[2.2.2]octanyl]acetaldehyde

2-[(1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-2-bicyclo[2.2.2]octanyl]acetaldehyde (PubChem CID 25053673) has the molecular formula C18H32O2Si and a molecular weight of 308.54 g/mol. Its IUPAC name is 2-[(1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-2-bicyclo[2.2.2]octanyl]acetaldehyde.

Molecular Properties

Compound Name2-[(1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-2-bicyclo[2.2.2]octanyl]acetaldehyde
PubChem CID25053673
Molecular FormulaC18H32O2Si
Molecular Weight308.54 g/mol
Exact Mass308.22
IUPAC Name2-[(1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-2-bicyclo[2.2.2]octanyl]acetaldehyde
SMILESC=C1C[C@]2(CO[Si](C)(C)C(C)(C)C)CC[C@H]1C[C@H]2CC=O
InChIInChI=1S/C18H32O2Si/c1-14-12-18(13-20-21(5,6)17(2,3)4)9-7-15(14)11-16(18)8-10-19/h10,15-16H,1,7-9,11-13H2,2-6H3/t15-,16+,18-/m0/s1
InChIKeyQBEPTCUIONLDBP-JZXOWHBKSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.54
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-2-bicyclo[2.2.2]octanyl]acetaldehyde?
The IUPAC name of 2-[(1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-2-bicyclo[2.2.2]octanyl]acetaldehyde (CID 25053673) is 2-[(1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-2-bicyclo[2.2.2]octanyl]acetaldehyde.
What is the SMILES notation for 2-[(1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-2-bicyclo[2.2.2]octanyl]acetaldehyde?
The canonical SMILES for 2-[(1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-2-bicyclo[2.2.2]octanyl]acetaldehyde is C=C1C[C@]2(CO[Si](C)(C)C(C)(C)C)CC[C@H]1C[C@H]2CC=O.
What is the InChIKey of 2-[(1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-2-bicyclo[2.2.2]octanyl]acetaldehyde?
The InChIKey is QBEPTCUIONLDBP-JZXOWHBKSA-N. The full InChI is InChI=1S/C18H32O2Si/c1-14-12-18(13-20-21(5,6)17(2,3)4)9-7-15(14)11-16(18)8-10-19/h10,15-16H,1,7-9,11-13H2,2-6H3/t15-,16+,18-/m0/s1.
What are the key properties of 2-[(1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-2-bicyclo[2.2.2]octanyl]acetaldehyde?
2-[(1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-2-bicyclo[2.2.2]octanyl]acetaldehyde has a molecular weight of 308.54 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-2-bicyclo[2.2.2]octanyl]acetaldehyde is sourced from PubChem (CID 25053673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).