tert-butyl N-[(E,4S)-8-[tert-butyl(diphenyl)silyl]oxy-2-methyloct-5-en-4-yl]carbamate

C30H45NO3Si — CID 58345823

IUPACtert-butyl N-[(E,4S)-8-[tert-butyl(diphenyl)silyl]oxy-2-methyloct-5-en-4-yl]carbamate
SMILESCC(C)C[C@@H](/C=C/CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H45NO3Si/c1-24(2)23-25(31-28(32)34-29(3,4)5)17-15-16-22-33-35(30(6,7)8,26-18-11-9-12-19-26)27-20-13-10-14-21-27/h9-15,17-21,24-25H,16,22-23H2,1-8H3,(H,31,32)/b17-15+/t25-/m1/s1
InChIKeyILCKOHXZGRBTOX-YEXLONIWSA-N
MW495.78 g/mol
LogP6.45
Rot. Bonds10

About tert-butyl N-[(E,4S)-8-[tert-butyl(diphenyl)silyl]oxy-2-methyloct-5-en-4-yl]carbamate

tert-butyl N-[(E,4S)-8-[tert-butyl(diphenyl)silyl]oxy-2-methyloct-5-en-4-yl]carbamate (PubChem CID 58345823) has the molecular formula C30H45NO3Si and a molecular weight of 495.78 g/mol. Its IUPAC name is tert-butyl N-[(E,4S)-8-[tert-butyl(diphenyl)silyl]oxy-2-methyloct-5-en-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,4S)-8-[tert-butyl(diphenyl)silyl]oxy-2-methyloct-5-en-4-yl]carbamate
PubChem CID58345823
Molecular FormulaC30H45NO3Si
Molecular Weight495.78 g/mol
Exact Mass495.32
IUPAC Nametert-butyl N-[(E,4S)-8-[tert-butyl(diphenyl)silyl]oxy-2-methyloct-5-en-4-yl]carbamate
SMILESCC(C)C[C@@H](/C=C/CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H45NO3Si/c1-24(2)23-25(31-28(32)34-29(3,4)5)17-15-16-22-33-35(30(6,7)8,26-18-11-9-12-19-26)27-20-13-10-14-21-27/h9-15,17-21,24-25H,16,22-23H2,1-8H3,(H,31,32)/b17-15+/t25-/m1/s1
InChIKeyILCKOHXZGRBTOX-YEXLONIWSA-N
XLogP6.45
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.78
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,4S)-8-[tert-butyl(diphenyl)silyl]oxy-2-methyloct-5-en-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,4S)-8-[tert-butyl(diphenyl)silyl]oxy-2-methyloct-5-en-4-yl]carbamate (CID 58345823) is tert-butyl N-[(E,4S)-8-[tert-butyl(diphenyl)silyl]oxy-2-methyloct-5-en-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,4S)-8-[tert-butyl(diphenyl)silyl]oxy-2-methyloct-5-en-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,4S)-8-[tert-butyl(diphenyl)silyl]oxy-2-methyloct-5-en-4-yl]carbamate is CC(C)C[C@@H](/C=C/CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E,4S)-8-[tert-butyl(diphenyl)silyl]oxy-2-methyloct-5-en-4-yl]carbamate?
The InChIKey is ILCKOHXZGRBTOX-YEXLONIWSA-N. The full InChI is InChI=1S/C30H45NO3Si/c1-24(2)23-25(31-28(32)34-29(3,4)5)17-15-16-22-33-35(30(6,7)8,26-18-11-9-12-19-26)27-20-13-10-14-21-27/h9-15,17-21,24-25H,16,22-23H2,1-8H3,(H,31,32)/b17-15+/t25-/m1/s1.
What are the key properties of tert-butyl N-[(E,4S)-8-[tert-butyl(diphenyl)silyl]oxy-2-methyloct-5-en-4-yl]carbamate?
tert-butyl N-[(E,4S)-8-[tert-butyl(diphenyl)silyl]oxy-2-methyloct-5-en-4-yl]carbamate has a molecular weight of 495.78 g/mol, XLogP of 6.45, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,4S)-8-[tert-butyl(diphenyl)silyl]oxy-2-methyloct-5-en-4-yl]carbamate is sourced from PubChem (CID 58345823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).