tert-butyl N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]carbamate

C29H59NO4Si — CID 16756819

IUPACtert-butyl N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]carbamate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H59NO4Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(31)25(30-27(32)34-28(2,3)4)24-33-35(8,9)29(5,6)7/h22-23,25-26,31H,10-21,24H2,1-9H3,(H,30,32)/b23-22+/t25-,26+/m0/s1
InChIKeyIAGCVTPNIVGSLD-AMGHMTOGSA-N
MW513.88 g/mol
LogP8.52
Rot. Bonds18

About tert-butyl N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]carbamate

tert-butyl N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]carbamate (PubChem CID 16756819) has the molecular formula C29H59NO4Si and a molecular weight of 513.88 g/mol. Its IUPAC name is tert-butyl N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]carbamate
PubChem CID16756819
Molecular FormulaC29H59NO4Si
Molecular Weight513.88 g/mol
Exact Mass513.42
IUPAC Nametert-butyl N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]carbamate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H59NO4Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(31)25(30-27(32)34-28(2,3)4)24-33-35(8,9)29(5,6)7/h22-23,25-26,31H,10-21,24H2,1-9H3,(H,30,32)/b23-22+/t25-,26+/m0/s1
InChIKeyIAGCVTPNIVGSLD-AMGHMTOGSA-N
XLogP8.52
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.88
LogP ≤ 58.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]carbamate (CID 16756819) is tert-butyl N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]carbamate is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]carbamate?
The InChIKey is IAGCVTPNIVGSLD-AMGHMTOGSA-N. The full InChI is InChI=1S/C29H59NO4Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(31)25(30-27(32)34-28(2,3)4)24-33-35(8,9)29(5,6)7/h22-23,25-26,31H,10-21,24H2,1-9H3,(H,30,32)/b23-22+/t25-,26+/m0/s1.
What are the key properties of tert-butyl N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]carbamate?
tert-butyl N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]carbamate has a molecular weight of 513.88 g/mol, XLogP of 8.52, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]carbamate is sourced from PubChem (CID 16756819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).