tert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-ethylhept-6-en-2-yl]carbamate

C30H45NO3Si — CID 58330043

IUPACtert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-ethylhept-6-en-2-yl]carbamate
SMILESC=CC[C@@H](CC)C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H45NO3Si/c1-9-17-24(10-2)22-25(31-28(32)34-29(3,4)5)23-33-35(30(6,7)8,26-18-13-11-14-19-26)27-20-15-12-16-21-27/h9,11-16,18-21,24-25H,1,10,17,22-23H2,2-8H3,(H,31,32)/t24-,25+/m1/s1
InChIKeyITHAKJDVMRZFNL-RPBOFIJWSA-N
MW495.78 g/mol
LogP6.45
Rot. Bonds11

About tert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-ethylhept-6-en-2-yl]carbamate

tert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-ethylhept-6-en-2-yl]carbamate (PubChem CID 58330043) has the molecular formula C30H45NO3Si and a molecular weight of 495.78 g/mol. Its IUPAC name is tert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-ethylhept-6-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-ethylhept-6-en-2-yl]carbamate
PubChem CID58330043
Molecular FormulaC30H45NO3Si
Molecular Weight495.78 g/mol
Exact Mass495.32
IUPAC Nametert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-ethylhept-6-en-2-yl]carbamate
SMILESC=CC[C@@H](CC)C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H45NO3Si/c1-9-17-24(10-2)22-25(31-28(32)34-29(3,4)5)23-33-35(30(6,7)8,26-18-13-11-14-19-26)27-20-15-12-16-21-27/h9,11-16,18-21,24-25H,1,10,17,22-23H2,2-8H3,(H,31,32)/t24-,25+/m1/s1
InChIKeyITHAKJDVMRZFNL-RPBOFIJWSA-N
XLogP6.45
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
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': '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-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-ethylhept-6-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-ethylhept-6-en-2-yl]carbamate (CID 58330043) is tert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-ethylhept-6-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-ethylhept-6-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-ethylhept-6-en-2-yl]carbamate is C=CC[C@@H](CC)C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-ethylhept-6-en-2-yl]carbamate?
The InChIKey is ITHAKJDVMRZFNL-RPBOFIJWSA-N. The full InChI is InChI=1S/C30H45NO3Si/c1-9-17-24(10-2)22-25(31-28(32)34-29(3,4)5)23-33-35(30(6,7)8,26-18-13-11-14-19-26)27-20-15-12-16-21-27/h9,11-16,18-21,24-25H,1,10,17,22-23H2,2-8H3,(H,31,32)/t24-,25+/m1/s1.
What are the key properties of tert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-ethylhept-6-en-2-yl]carbamate?
tert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-ethylhept-6-en-2-yl]carbamate has a molecular weight of 495.78 g/mol, XLogP of 6.45, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-ethylhept-6-en-2-yl]carbamate is sourced from PubChem (CID 58330043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).