tert-butyl-[[(1R,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

C26H46O2Si — CID 23230868

IUPACtert-butyl-[[(1R,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
SMILESCC(C)=CCC[C@]1(C)/C=C/C[C@]2(C)O[C@@H]2CC/C(CO[Si](C)(C)C(C)(C)C)=C/C1
InChIInChI=1S/C26H46O2Si/c1-21(2)12-10-16-25(6)17-11-18-26(7)23(28-26)14-13-22(15-19-25)20-27-29(8,9)24(3,4)5/h11-12,15,17,23H,10,13-14,16,18-20H2,1-9H3/b17-11+,22-15-/t23-,25-,26+/m1/s1
InChIKeyFSXFICITZVPPQO-DAIHCDAMSA-N
MW418.74 g/mol
LogP7.97
Rot. Bonds6

About tert-butyl-[[(1R,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

tert-butyl-[[(1R,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 (PubChem CID 23230868) has the molecular formula C26H46O2Si and a molecular weight of 418.74 g/mol. Its IUPAC name is tert-butyl-[[(1R,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.

Molecular Properties

Compound Nametert-butyl-[[(1R,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
PubChem CID23230868
Molecular FormulaC26H46O2Si
Molecular Weight418.74 g/mol
Exact Mass418.33
IUPAC Nametert-butyl-[[(1R,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
SMILESCC(C)=CCC[C@]1(C)/C=C/C[C@]2(C)O[C@@H]2CC/C(CO[Si](C)(C)C(C)(C)C)=C/C1
InChIInChI=1S/C26H46O2Si/c1-21(2)12-10-16-25(6)17-11-18-26(7)23(28-26)14-13-22(15-19-25)20-27-29(8,9)24(3,4)5/h11-12,15,17,23H,10,13-14,16,18-20H2,1-9H3/b17-11+,22-15-/t23-,25-,26+/m1/s1
InChIKeyFSXFICITZVPPQO-DAIHCDAMSA-N
XLogP7.97
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.74
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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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
trimethyl-[2-methyl-4-[(2S,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]butan-2-yl]oxysilane
CID 135041015
tert-butyl-dimethyl-[[(1R,3S,4E,8E,11R)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,8-dien-3-yl]oxy]silane
CID 162420072
triethyl-[(1R,6R)-3-methyl-6-[1-[(2R,3R)-3-(2-methylpropyl)oxiran-2-yl]ethenyl]cyclohex-2-en-1-yl]oxysilane
CID 11089438
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
(1S,5S,7Z,11R)-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 23233003
[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
[(1S,3E,5R,7Z,11S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-5-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodeca-3,7-dien-5-yl]methyl methanesulfonate
CID 177470926

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1R,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?
The IUPAC name of tert-butyl-[[(1R,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 23230868) is tert-butyl-[[(1R,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.
What is the SMILES notation for tert-butyl-[[(1R,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?
The canonical SMILES for tert-butyl-[[(1R,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 is CC(C)=CCC[C@]1(C)/C=C/C[C@]2(C)O[C@@H]2CC/C(CO[Si](C)(C)C(C)(C)C)=C/C1.
What is the InChIKey of tert-butyl-[[(1R,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?
The InChIKey is FSXFICITZVPPQO-DAIHCDAMSA-N. The full InChI is InChI=1S/C26H46O2Si/c1-21(2)12-10-16-25(6)17-11-18-26(7)23(28-26)14-13-22(15-19-25)20-27-29(8,9)24(3,4)5/h11-12,15,17,23H,10,13-14,16,18-20H2,1-9H3/b17-11+,22-15-/t23-,25-,26+/m1/s1.
What are the key properties of tert-butyl-[[(1R,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?
tert-butyl-[[(1R,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 has a molecular weight of 418.74 g/mol, XLogP of 7.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1R,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 is sourced from PubChem (CID 23230868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).