tert-butyl-[3-[(2E,6E)-9-[(2S,3S)-3-ethenyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl]indol-1-yl]oxy-dimethylsilane

C30H45NO2Si — CID 101253754

IUPACtert-butyl-[3-[(2E,6E)-9-[(2S,3S)-3-ethenyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl]indol-1-yl]oxy-dimethylsilane
SMILESC=C[C@]1(C)O[C@H]1CC/C(C)=C/CC/C(C)=C/Cc1cn(O[Si](C)(C)C(C)(C)C)c2ccccc12
InChIInChI=1S/C30H45NO2Si/c1-10-30(7)28(32-30)21-19-24(3)15-13-14-23(2)18-20-25-22-31(27-17-12-11-16-26(25)27)33-34(8,9)29(4,5)6/h10-12,15-18,22,28H,1,13-14,19-21H2,2-9H3/b23-18+,24-15+/t28-,30-/m0/s1
InChIKeyBTBFGZHJTGFYIZ-PSHUDLNNSA-N
MW479.78 g/mol
LogP8.41
Rot. Bonds11

About tert-butyl-[3-[(2E,6E)-9-[(2S,3S)-3-ethenyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl]indol-1-yl]oxy-dimethylsilane

tert-butyl-[3-[(2E,6E)-9-[(2S,3S)-3-ethenyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl]indol-1-yl]oxy-dimethylsilane (PubChem CID 101253754) has the molecular formula C30H45NO2Si and a molecular weight of 479.78 g/mol. Its IUPAC name is tert-butyl-[3-[(2E,6E)-9-[(2S,3S)-3-ethenyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl]indol-1-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[3-[(2E,6E)-9-[(2S,3S)-3-ethenyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl]indol-1-yl]oxy-dimethylsilane
PubChem CID101253754
Molecular FormulaC30H45NO2Si
Molecular Weight479.78 g/mol
Exact Mass479.32
IUPAC Nametert-butyl-[3-[(2E,6E)-9-[(2S,3S)-3-ethenyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl]indol-1-yl]oxy-dimethylsilane
SMILESC=C[C@]1(C)O[C@H]1CC/C(C)=C/CC/C(C)=C/Cc1cn(O[Si](C)(C)C(C)(C)C)c2ccccc12
InChIInChI=1S/C30H45NO2Si/c1-10-30(7)28(32-30)21-19-24(3)15-13-14-23(2)18-20-25-22-31(27-17-12-11-16-26(25)27)33-34(8,9)29(4,5)6/h10-12,15-18,22,28H,1,13-14,19-21H2,2-9H3/b23-18+,24-15+/t28-,30-/m0/s1
InChIKeyBTBFGZHJTGFYIZ-PSHUDLNNSA-N
XLogP8.41
TPSA26.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.78
LogP ≤ 58.41
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[(2E,6E)-9-[(2S,3S)-3-ethenyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl]indol-1-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[3-[(2E,6E)-9-[(2S,3S)-3-ethenyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl]indol-1-yl]oxy-dimethylsilane (CID 101253754) is tert-butyl-[3-[(2E,6E)-9-[(2S,3S)-3-ethenyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl]indol-1-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[3-[(2E,6E)-9-[(2S,3S)-3-ethenyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl]indol-1-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[3-[(2E,6E)-9-[(2S,3S)-3-ethenyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl]indol-1-yl]oxy-dimethylsilane is C=C[C@]1(C)O[C@H]1CC/C(C)=C/CC/C(C)=C/Cc1cn(O[Si](C)(C)C(C)(C)C)c2ccccc12.
What is the InChIKey of tert-butyl-[3-[(2E,6E)-9-[(2S,3S)-3-ethenyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl]indol-1-yl]oxy-dimethylsilane?
The InChIKey is BTBFGZHJTGFYIZ-PSHUDLNNSA-N. The full InChI is InChI=1S/C30H45NO2Si/c1-10-30(7)28(32-30)21-19-24(3)15-13-14-23(2)18-20-25-22-31(27-17-12-11-16-26(25)27)33-34(8,9)29(4,5)6/h10-12,15-18,22,28H,1,13-14,19-21H2,2-9H3/b23-18+,24-15+/t28-,30-/m0/s1.
What are the key properties of tert-butyl-[3-[(2E,6E)-9-[(2S,3S)-3-ethenyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl]indol-1-yl]oxy-dimethylsilane?
tert-butyl-[3-[(2E,6E)-9-[(2S,3S)-3-ethenyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl]indol-1-yl]oxy-dimethylsilane has a molecular weight of 479.78 g/mol, XLogP of 8.41, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[(2E,6E)-9-[(2S,3S)-3-ethenyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl]indol-1-yl]oxy-dimethylsilane is sourced from PubChem (CID 101253754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).