benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-7-oxooctan-2-yl]-N-formylcarbamate

C33H41NO5Si — CID 135070433

IUPACbenzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-7-oxooctan-2-yl]-N-formylcarbamate
SMILESCC(=O)CCCCC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N(C=O)C(=O)OCc1ccccc1
InChIInChI=1S/C33H41NO5Si/c1-27(36)16-14-15-19-29(34(26-35)32(37)38-24-28-17-8-5-9-18-28)25-39-40(33(2,3)4,30-20-10-6-11-21-30)31-22-12-7-13-23-31/h5-13,17-18,20-23,26,29H,14-16,19,24-25H2,1-4H3
InChIKeySYTFPTRJTIUEGT-UHFFFAOYSA-N
MW559.78 g/mol
LogP5.88
Rot. Bonds14

About benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-7-oxooctan-2-yl]-N-formylcarbamate

benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-7-oxooctan-2-yl]-N-formylcarbamate (PubChem CID 135070433) has the molecular formula C33H41NO5Si and a molecular weight of 559.78 g/mol. Its IUPAC name is benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-7-oxooctan-2-yl]-N-formylcarbamate.

Molecular Properties

Compound Namebenzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-7-oxooctan-2-yl]-N-formylcarbamate
PubChem CID135070433
Molecular FormulaC33H41NO5Si
Molecular Weight559.78 g/mol
Exact Mass559.28
IUPAC Namebenzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-7-oxooctan-2-yl]-N-formylcarbamate
SMILESCC(=O)CCCCC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N(C=O)C(=O)OCc1ccccc1
InChIInChI=1S/C33H41NO5Si/c1-27(36)16-14-15-19-29(34(26-35)32(37)38-24-28-17-8-5-9-18-28)25-39-40(33(2,3)4,30-20-10-6-11-21-30)31-22-12-7-13-23-31/h5-13,17-18,20-23,26,29H,14-16,19,24-25H2,1-4H3
InChIKeySYTFPTRJTIUEGT-UHFFFAOYSA-N
XLogP5.88
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.78
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-7-oxooctan-2-yl]-N-formylcarbamate?
The IUPAC name of benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-7-oxooctan-2-yl]-N-formylcarbamate (CID 135070433) is benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-7-oxooctan-2-yl]-N-formylcarbamate.
What is the SMILES notation for benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-7-oxooctan-2-yl]-N-formylcarbamate?
The canonical SMILES for benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-7-oxooctan-2-yl]-N-formylcarbamate is CC(=O)CCCCC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N(C=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-7-oxooctan-2-yl]-N-formylcarbamate?
The InChIKey is SYTFPTRJTIUEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41NO5Si/c1-27(36)16-14-15-19-29(34(26-35)32(37)38-24-28-17-8-5-9-18-28)25-39-40(33(2,3)4,30-20-10-6-11-21-30)31-22-12-7-13-23-31/h5-13,17-18,20-23,26,29H,14-16,19,24-25H2,1-4H3.
What are the key properties of benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-7-oxooctan-2-yl]-N-formylcarbamate?
benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-7-oxooctan-2-yl]-N-formylcarbamate has a molecular weight of 559.78 g/mol, XLogP of 5.88, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-7-oxooctan-2-yl]-N-formylcarbamate is sourced from PubChem (CID 135070433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).