[5-[3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-methyloxiran-2-yl]-2-methylpentan-2-yl]oxy-triethylsilane

C29H52O4Si — CID 78096232

IUPAC[5-[3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-methyloxiran-2-yl]-2-methylpentan-2-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)OC(C)(C)CCCC1(C)OC1CC1(CC=C(C)C)C(OC)=CCC=C1OC
InChIInChI=1S/C29H52O4Si/c1-11-34(12-2,13-3)33-27(6,7)19-15-20-28(8)26(32-28)22-29(21-18-23(4)5)24(30-9)16-14-17-25(29)31-10/h16-18,26H,11-15,19-22H2,1-10H3
InChIKeyHYHLODQTHQBZEV-UHFFFAOYSA-N
MW492.82 g/mol
LogP8.31
Rot. Bonds15

About [5-[3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-methyloxiran-2-yl]-2-methylpentan-2-yl]oxy-triethylsilane

[5-[3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-methyloxiran-2-yl]-2-methylpentan-2-yl]oxy-triethylsilane (PubChem CID 78096232) has the molecular formula C29H52O4Si and a molecular weight of 492.82 g/mol. Its IUPAC name is [5-[3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-methyloxiran-2-yl]-2-methylpentan-2-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[5-[3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-methyloxiran-2-yl]-2-methylpentan-2-yl]oxy-triethylsilane
PubChem CID78096232
Molecular FormulaC29H52O4Si
Molecular Weight492.82 g/mol
Exact Mass492.36
IUPAC Name[5-[3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-methyloxiran-2-yl]-2-methylpentan-2-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)OC(C)(C)CCCC1(C)OC1CC1(CC=C(C)C)C(OC)=CCC=C1OC
InChIInChI=1S/C29H52O4Si/c1-11-34(12-2,13-3)33-27(6,7)19-15-20-28(8)26(32-28)22-29(21-18-23(4)5)24(30-9)16-14-17-25(29)31-10/h16-18,26H,11-15,19-22H2,1-10H3
InChIKeyHYHLODQTHQBZEV-UHFFFAOYSA-N
XLogP8.31
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.82
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [5-[3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-methyloxiran-2-yl]-2-methylpentan-2-yl]oxy-triethylsilane with MolForge

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Related Compounds

((5-((2S,3S)-3-((2,6-Dimethoxy-1-(3-methylbut-2-en-1-yl)cyclohexa-2,5-dien-1-yl)methyl)-2-methyloxiran-2-yl)-2-methylpentan-2-yl)oxy)triethylsilane
CID 71520045
tert-butyl-[(3E,7Z,11E)-1-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3,12,16-trimethylheptadeca-3,7,11,15-tetraen-8-yl]oxy-dimethylsilane
CID 24899614
[(2S,3S)-3-methyl-3-[2-[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethyl]oxiran-2-yl]methoxy-tri(propan-2-yl)silane
CID 134942486
trimethyl-[2-methyl-4-[(2S,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]butan-2-yl]oxysilane
CID 135041015
(2S,3S)-3-((2,6-Dimethoxy-1-(3-methylbut-2-en-1-yl)cyclohexa-2,5-dien-1-yl)methyl)-2-methyl-2-(4-methylpent-3-en-1-yl)oxirane
CID 86718441
(2S,3S)-3-((2,6-Dimethoxy-1-(3-methylbut-2-en-1-yl)cyclohexa-2,5-dien-1-yl)methyl)-2-(4-methoxy-4-methylpentyl)-2-methyloxirane
CID 86718446
(2S,3S)-3-((1-Allyl-2,6-dimethoxycyclohexa-2,5-dien-1-yl)methyl)-2-methyl-2-(4-methylpent-3-en-1-yl)oxirane
CID 90124004
(2S)-3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-(4,4-dimethylpentyl)-2-methyloxirane
CID 90139125
(2S)-3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane
CID 90139143
(2S)-3-[(2,6-dimethoxy-1-prop-2-enylcyclohexa-2,5-dien-1-yl)methyl]-2-methyl-2-(4-methylpent-3-enyl)oxirane
CID 90139147
tert-butyl-[[(1S,4Z,7S,8E,11S)-7,11-dimethyl-7-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodeca-4,8-dien-4-yl]methoxy]-dimethylsilane
CID 11189302
(1S,5S,7Z,11S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)-1-methyl-5-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodec-7-en-4-ol
CID 11476514

Frequently Asked Questions

What is the IUPAC name of [5-[3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-methyloxiran-2-yl]-2-methylpentan-2-yl]oxy-triethylsilane?
The IUPAC name of [5-[3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-methyloxiran-2-yl]-2-methylpentan-2-yl]oxy-triethylsilane (CID 78096232) is [5-[3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-methyloxiran-2-yl]-2-methylpentan-2-yl]oxy-triethylsilane.
What is the SMILES notation for [5-[3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-methyloxiran-2-yl]-2-methylpentan-2-yl]oxy-triethylsilane?
The canonical SMILES for [5-[3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-methyloxiran-2-yl]-2-methylpentan-2-yl]oxy-triethylsilane is CC[Si](CC)(CC)OC(C)(C)CCCC1(C)OC1CC1(CC=C(C)C)C(OC)=CCC=C1OC.
What is the InChIKey of [5-[3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-methyloxiran-2-yl]-2-methylpentan-2-yl]oxy-triethylsilane?
The InChIKey is HYHLODQTHQBZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O4Si/c1-11-34(12-2,13-3)33-27(6,7)19-15-20-28(8)26(32-28)22-29(21-18-23(4)5)24(30-9)16-14-17-25(29)31-10/h16-18,26H,11-15,19-22H2,1-10H3.
What are the key properties of [5-[3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-methyloxiran-2-yl]-2-methylpentan-2-yl]oxy-triethylsilane?
[5-[3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-methyloxiran-2-yl]-2-methylpentan-2-yl]oxy-triethylsilane has a molecular weight of 492.82 g/mol, XLogP of 8.31, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[[2,6-dimethoxy-1-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-yl]methyl]-2-methyloxiran-2-yl]-2-methylpentan-2-yl]oxy-triethylsilane is sourced from PubChem (CID 78096232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).