[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-7-bicyclo[2.2.1]hept-2-enyl] prop-2-enoate

C28H34O3Si — CID 72682105

IUPAC[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-7-bicyclo[2.2.1]hept-2-enyl] prop-2-enoate
SMILESC=CC(=O)OC1C2C=CC1(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC2
InChIInChI=1S/C28H34O3Si/c1-5-25(29)31-26-22-16-18-28(26,19-17-22)20-21-30-32(27(2,3)4,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h5-16,18,22,26H,1,17,19-21H2,2-4H3
InChIKeyXYMFJPFCOAMTAU-UHFFFAOYSA-N
MW446.66 g/mol
LogP5.02
Rot. Bonds8

About [1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-7-bicyclo[2.2.1]hept-2-enyl] prop-2-enoate

[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-7-bicyclo[2.2.1]hept-2-enyl] prop-2-enoate (PubChem CID 72682105) has the molecular formula C28H34O3Si and a molecular weight of 446.66 g/mol. Its IUPAC name is [1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-7-bicyclo[2.2.1]hept-2-enyl] prop-2-enoate.

Molecular Properties

Compound Name[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-7-bicyclo[2.2.1]hept-2-enyl] prop-2-enoate
PubChem CID72682105
Molecular FormulaC28H34O3Si
Molecular Weight446.66 g/mol
Exact Mass446.23
IUPAC Name[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-7-bicyclo[2.2.1]hept-2-enyl] prop-2-enoate
SMILESC=CC(=O)OC1C2C=CC1(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC2
InChIInChI=1S/C28H34O3Si/c1-5-25(29)31-26-22-16-18-28(26,19-17-22)20-21-30-32(27(2,3)4,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h5-16,18,22,26H,1,17,19-21H2,2-4H3
InChIKeyXYMFJPFCOAMTAU-UHFFFAOYSA-N
XLogP5.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.66
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(3S,4S,5S)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhept-1-en-4-yl] prop-2-enoate
CID 16220677
(2S,3S)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-3-methyl-2,3-dihydropyran-6-one
CID 16220678
(4aS,7S,7aR)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-7-ethenyl-4a,5,6,7a-tetrahydrocyclopenta[b]pyran-2-one
CID 60203158
[(4S,6S)-9-[tert-butyl(diphenyl)silyl]oxy-6-methylnon-1-en-4-yl] prop-2-enoate
CID 134886644
(2S)-2-[(2R,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhexan-2-yl]-2H-furan-5-one
CID 134918755
(2R)-2-[(2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-methylpentyl]-2,3-dihydropyran-6-one
CID 134979484
methyl (E,4S)-4-[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]pent-2-enoate
CID 11569467
methyl (E)-3-[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]prop-2-enoate
CID 59264423
methyl (E)-4-[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]pent-2-enoate
CID 68580297
methyl 4-[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]pent-2-enoate
CID 68580298
methyl (E)-3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]prop-2-enoate
CID 68580843
Methyl 3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]prop-2-enoate
CID 68580845

Frequently Asked Questions

What is the IUPAC name of [1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-7-bicyclo[2.2.1]hept-2-enyl] prop-2-enoate?
The IUPAC name of [1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-7-bicyclo[2.2.1]hept-2-enyl] prop-2-enoate (CID 72682105) is [1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-7-bicyclo[2.2.1]hept-2-enyl] prop-2-enoate.
What is the SMILES notation for [1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-7-bicyclo[2.2.1]hept-2-enyl] prop-2-enoate?
The canonical SMILES for [1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-7-bicyclo[2.2.1]hept-2-enyl] prop-2-enoate is C=CC(=O)OC1C2C=CC1(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC2.
What is the InChIKey of [1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-7-bicyclo[2.2.1]hept-2-enyl] prop-2-enoate?
The InChIKey is XYMFJPFCOAMTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O3Si/c1-5-25(29)31-26-22-16-18-28(26,19-17-22)20-21-30-32(27(2,3)4,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h5-16,18,22,26H,1,17,19-21H2,2-4H3.
What are the key properties of [1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-7-bicyclo[2.2.1]hept-2-enyl] prop-2-enoate?
[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-7-bicyclo[2.2.1]hept-2-enyl] prop-2-enoate has a molecular weight of 446.66 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-7-bicyclo[2.2.1]hept-2-enyl] prop-2-enoate is sourced from PubChem (CID 72682105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).