tert-butyl-[[(1S,2S,4S,5S)-4-[(3S)-3,7-dimethyloct-6-enyl]-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]-dimethylsilane

C26H50OSi — CID 134865393

IUPACtert-butyl-[[(1S,2S,4S,5S)-4-[(3S)-3,7-dimethyloct-6-enyl]-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]-dimethylsilane
SMILESCC(C)=CCC[C@H](C)CC[C@@]1(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C26H50OSi/c1-19(2)13-12-14-20(3)15-16-26(9)18-22(21-17-23(26)25(21,7)8)27-28(10,11)24(4,5)6/h13,20-23H,12,14-18H2,1-11H3/t20-,21+,22-,23+,26-/m0/s1
InChIKeyBIAAZIWNPCABME-AIDKGEFFSA-N
MW406.77 g/mol
LogP8.61
Rot. Bonds8

About tert-butyl-[[(1S,2S,4S,5S)-4-[(3S)-3,7-dimethyloct-6-enyl]-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]-dimethylsilane

tert-butyl-[[(1S,2S,4S,5S)-4-[(3S)-3,7-dimethyloct-6-enyl]-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]-dimethylsilane (PubChem CID 134865393) has the molecular formula C26H50OSi and a molecular weight of 406.77 g/mol. Its IUPAC name is tert-butyl-[[(1S,2S,4S,5S)-4-[(3S)-3,7-dimethyloct-6-enyl]-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(1S,2S,4S,5S)-4-[(3S)-3,7-dimethyloct-6-enyl]-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]-dimethylsilane
PubChem CID134865393
Molecular FormulaC26H50OSi
Molecular Weight406.77 g/mol
Exact Mass406.36
IUPAC Nametert-butyl-[[(1S,2S,4S,5S)-4-[(3S)-3,7-dimethyloct-6-enyl]-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]-dimethylsilane
SMILESCC(C)=CCC[C@H](C)CC[C@@]1(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C26H50OSi/c1-19(2)13-12-14-20(3)15-16-26(9)18-22(21-17-23(26)25(21,7)8)27-28(10,11)24(4,5)6/h13,20-23H,12,14-18H2,1-11H3/t20-,21+,22-,23+,26-/m0/s1
InChIKeyBIAAZIWNPCABME-AIDKGEFFSA-N
XLogP8.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.77
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy-trimethylsilane
CID 162900555
[(3R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy-trimethylsilane
CID 162936653
beta-Amyrin trimethylsilyl ether
CID 612816
alpha-Amyrin, TMS derivative
CID 91735356
tert-butyl-[[(1S,2S,4S,5S)-4-[2-[(1R)-1,3-dimethylcyclopent-2-en-1-yl]ethyl]-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]-dimethylsilane
CID 11749629
[(1S,3S,4R,4aR,5R,8aR)-3,4a,6-trimethyl-4-(3-methylbut-2-enyl)-5-prop-1-ynyl-7-trimethylsilyloxy-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane
CID 134944398
[(5S,6R,9S,10R)-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-en-10-yl]oxy-triethylsilane
CID 135019405
tri(propan-2-yl)-[(1'S,2'S,5'R,6'R)-spiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undec-3-ene]-10'-yl]oxysilane
CID 146019012
[(2S,4aR,8aR)-1,1,4a-trimethyl-6-(2-trimethylsilylethynyl)-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]oxy-tert-butyl-dimethylsilane
CID 155933466
tert-butyl-[[(3S,8R,9S,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
CID 90662652
tert-butyl-[[(3S,8R,10S,13R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
CID 6711345
5,16-Androstadien-3-beta-ol, TMS
CID 6427798

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1S,2S,4S,5S)-4-[(3S)-3,7-dimethyloct-6-enyl]-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(1S,2S,4S,5S)-4-[(3S)-3,7-dimethyloct-6-enyl]-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]-dimethylsilane (CID 134865393) is tert-butyl-[[(1S,2S,4S,5S)-4-[(3S)-3,7-dimethyloct-6-enyl]-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(1S,2S,4S,5S)-4-[(3S)-3,7-dimethyloct-6-enyl]-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(1S,2S,4S,5S)-4-[(3S)-3,7-dimethyloct-6-enyl]-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]-dimethylsilane is CC(C)=CCC[C@H](C)CC[C@@]1(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of tert-butyl-[[(1S,2S,4S,5S)-4-[(3S)-3,7-dimethyloct-6-enyl]-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]-dimethylsilane?
The InChIKey is BIAAZIWNPCABME-AIDKGEFFSA-N. The full InChI is InChI=1S/C26H50OSi/c1-19(2)13-12-14-20(3)15-16-26(9)18-22(21-17-23(26)25(21,7)8)27-28(10,11)24(4,5)6/h13,20-23H,12,14-18H2,1-11H3/t20-,21+,22-,23+,26-/m0/s1.
What are the key properties of tert-butyl-[[(1S,2S,4S,5S)-4-[(3S)-3,7-dimethyloct-6-enyl]-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]-dimethylsilane?
tert-butyl-[[(1S,2S,4S,5S)-4-[(3S)-3,7-dimethyloct-6-enyl]-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]-dimethylsilane has a molecular weight of 406.77 g/mol, XLogP of 8.61, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1S,2S,4S,5S)-4-[(3S)-3,7-dimethyloct-6-enyl]-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]-dimethylsilane is sourced from PubChem (CID 134865393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).