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

C35H62O3Si — CID 24899614

IUPACtert-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
SMILESCC(C)=CCC/C(C)=C/CC/C(=C/CC/C=C(\C)CC[C@H]1O[C@]1(C)CC[C@H]1OC1(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H62O3Si/c1-27(2)17-15-19-28(3)20-16-22-30(38-39(11,12)33(5,6)7)21-14-13-18-29(4)23-24-32-35(10,37-32)26-25-31-34(8,9)36-31/h17-18,20-21,31-32H,13-16,19,22-26H2,1-12H3/b28-20+,29-18+,30-21-/t31-,32-,35-/m1/s1
InChIKeyITUPUOYXYAVPOG-RPEIUBAWSA-N
MW558.96 g/mol
LogP10.99
Rot. Bonds17

About 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

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 (PubChem CID 24899614) has the molecular formula C35H62O3Si and a molecular weight of 558.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID24899614
Molecular FormulaC35H62O3Si
Molecular Weight558.96 g/mol
Exact Mass558.45
IUPAC Nametert-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
SMILESCC(C)=CCC/C(C)=C/CC/C(=C/CC/C=C(\C)CC[C@H]1O[C@]1(C)CC[C@H]1OC1(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H62O3Si/c1-27(2)17-15-19-28(3)20-16-22-30(38-39(11,12)33(5,6)7)21-14-13-18-29(4)23-24-32-35(10,37-32)26-25-31-34(8,9)36-31/h17-18,20-21,31-32H,13-16,19,22-26H2,1-12H3/b28-20+,29-18+,30-21-/t31-,32-,35-/m1/s1
InChIKeyITUPUOYXYAVPOG-RPEIUBAWSA-N
XLogP10.99
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.96
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
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(1R,4E,8E,12S,14R)-1,5,9-trimethyl-12-(2-methyloxiran-2-yl)-15-oxabicyclo[12.1.0]pentadeca-4,8-diene
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(2S,3S)-2-methyl-3-[2-[(2R,3R)-2-methyl-3-[2-[(2R,3R)-3-methyl-3-[2-[(2S,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethyl]oxiran-2-yl]ethyl]oxiran-2-yl]ethyl]-2-(4-methylpent-3-enyl)oxirane
CID 71725636
2-(4,8-Dimethylnona-3,7-dienyl)-3-[2-[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxirane
CID 91008561
(2S,3S)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2-methyl-3-[2-[(2R,3R)-2-methyl-3-[2-[(2R,3R)-3-methyl-3-[2-[(2S,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethyl]oxiran-2-yl]ethyl]oxiran-2-yl]ethyl]oxirane
CID 101489559
tert-butyl-[4-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]but-1-en-2-yloxy]-dimethylsilane
CID 101508864
[(E)-9-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-7-methylnon-6-en-2-ynyl]-trimethylsilane
CID 134882890
[(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)-2-methyl-2-[2-[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethyl]-3-pentyloxirane
CID 135074701
2,2-Dimethyl-3-[2-[2-methyl-3-(3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl)oxiran-2-yl]ethyl]oxirane
CID 53686486

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)=CCC/C(C)=C/CC/C(=C/CC/C=C(\C)CC[C@H]1O[C@]1(C)CC[C@H]1OC1(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is ITUPUOYXYAVPOG-RPEIUBAWSA-N. The full InChI is InChI=1S/C35H62O3Si/c1-27(2)17-15-19-28(3)20-16-22-30(38-39(11,12)33(5,6)7)21-14-13-18-29(4)23-24-32-35(10,37-32)26-25-31-34(8,9)36-31/h17-18,20-21,31-32H,13-16,19,22-26H2,1-12H3/b28-20+,29-18+,30-21-/t31-,32-,35-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 558.96 g/mol, XLogP of 10.99, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24899614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).