tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate

C30H43NO6Si — CID 134920622

IUPACtert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate
SMILESCC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(NC(=O)OC(C)(C)C)C12OCCC(C)(CO1)O2
InChIInChI=1S/C30H43NO6Si/c1-22(25(31-26(32)35-27(2,3)4)30-33-20-19-29(8,37-30)21-34-30)36-38(28(5,6)7,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-18,22,25H,19-21H2,1-8H3,(H,31,32)
InChIKeyDWQKXKQQZCKFEQ-UHFFFAOYSA-N
MW541.76 g/mol
LogP4.72
Rot. Bonds7

About tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate

tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate (PubChem CID 134920622) has the molecular formula C30H43NO6Si and a molecular weight of 541.76 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate
PubChem CID134920622
Molecular FormulaC30H43NO6Si
Molecular Weight541.76 g/mol
Exact Mass541.29
IUPAC Nametert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate
SMILESCC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(NC(=O)OC(C)(C)C)C12OCCC(C)(CO1)O2
InChIInChI=1S/C30H43NO6Si/c1-22(25(31-26(32)35-27(2,3)4)30-33-20-19-29(8,37-30)21-34-30)36-38(28(5,6)7,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-18,22,25H,19-21H2,1-8H3,(H,31,32)
InChIKeyDWQKXKQQZCKFEQ-UHFFFAOYSA-N
XLogP4.72
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.76
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate (CID 134920622) is tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate is CC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(NC(=O)OC(C)(C)C)C12OCCC(C)(CO1)O2.
What is the InChIKey of tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate?
The InChIKey is DWQKXKQQZCKFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43NO6Si/c1-22(25(31-26(32)35-27(2,3)4)30-33-20-19-29(8,37-30)21-34-30)36-38(28(5,6)7,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-18,22,25H,19-21H2,1-8H3,(H,31,32).
What are the key properties of tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate?
tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate has a molecular weight of 541.76 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate is sourced from PubChem (CID 134920622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).