tert-butyl (1R,2R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-[hex-5-enyl(methyl)carbamoyl]cyclohexane-1-carboxylate

C35H51NO4Si — CID 58282736

IUPACtert-butyl (1R,2R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-[hex-5-enyl(methyl)carbamoyl]cyclohexane-1-carboxylate
SMILESC=CCCCCN(C)C(=O)[C@@H]1CC[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C35H51NO4Si/c1-9-10-11-18-25-36(8)32(37)30-24-23-27(26-31(30)33(38)39-34(2,3)4)40-41(35(5,6)7,28-19-14-12-15-20-28)29-21-16-13-17-22-29/h9,12-17,19-22,27,30-31H,1,10-11,18,23-26H2,2-8H3/t27-,30-,31-/m1/s1
InChIKeyFLZZYJRYACUCKE-VEIFUORISA-N
MW577.88 g/mol
LogP6.50
Rot. Bonds11

About tert-butyl (1R,2R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-[hex-5-enyl(methyl)carbamoyl]cyclohexane-1-carboxylate

tert-butyl (1R,2R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-[hex-5-enyl(methyl)carbamoyl]cyclohexane-1-carboxylate (PubChem CID 58282736) has the molecular formula C35H51NO4Si and a molecular weight of 577.88 g/mol. Its IUPAC name is tert-butyl (1R,2R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-[hex-5-enyl(methyl)carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-[hex-5-enyl(methyl)carbamoyl]cyclohexane-1-carboxylate
PubChem CID58282736
Molecular FormulaC35H51NO4Si
Molecular Weight577.88 g/mol
Exact Mass577.36
IUPAC Nametert-butyl (1R,2R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-[hex-5-enyl(methyl)carbamoyl]cyclohexane-1-carboxylate
SMILESC=CCCCCN(C)C(=O)[C@@H]1CC[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C35H51NO4Si/c1-9-10-11-18-25-36(8)32(37)30-24-23-27(26-31(30)33(38)39-34(2,3)4)40-41(35(5,6)7,28-19-14-12-15-20-28)29-21-16-13-17-22-29/h9,12-17,19-22,27,30-31H,1,10-11,18,23-26H2,2-8H3/t27-,30-,31-/m1/s1
InChIKeyFLZZYJRYACUCKE-VEIFUORISA-N
XLogP6.50
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.88
LogP ≤ 56.50
H-Bond Donors ≤ 50
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 (1R,2R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-[hex-5-enyl(methyl)carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl (1R,2R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-[hex-5-enyl(methyl)carbamoyl]cyclohexane-1-carboxylate (CID 58282736) is tert-butyl (1R,2R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-[hex-5-enyl(methyl)carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl (1R,2R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-[hex-5-enyl(methyl)carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl (1R,2R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-[hex-5-enyl(methyl)carbamoyl]cyclohexane-1-carboxylate is C=CCCCCN(C)C(=O)[C@@H]1CC[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,2R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-[hex-5-enyl(methyl)carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is FLZZYJRYACUCKE-VEIFUORISA-N. The full InChI is InChI=1S/C35H51NO4Si/c1-9-10-11-18-25-36(8)32(37)30-24-23-27(26-31(30)33(38)39-34(2,3)4)40-41(35(5,6)7,28-19-14-12-15-20-28)29-21-16-13-17-22-29/h9,12-17,19-22,27,30-31H,1,10-11,18,23-26H2,2-8H3/t27-,30-,31-/m1/s1.
What are the key properties of tert-butyl (1R,2R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-[hex-5-enyl(methyl)carbamoyl]cyclohexane-1-carboxylate?
tert-butyl (1R,2R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-[hex-5-enyl(methyl)carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 577.88 g/mol, XLogP of 6.50, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-[hex-5-enyl(methyl)carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 58282736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).