tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2-oxo-5-tetradecyl-1,3,2-dioxathiolan-4-yl]ethyl]carbamate

C39H63NO6SSi — CID 51032558

IUPACtert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2-oxo-5-tetradecyl-1,3,2-dioxathiolan-4-yl]ethyl]carbamate
SMILESCCCCCCCCCCCCCC[C@H]1OS(=O)O[C@H]1[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C39H63NO6SSi/c1-8-9-10-11-12-13-14-15-16-17-18-25-30-35-36(46-47(42)45-35)34(40-37(41)44-38(2,3)4)31-43-48(39(5,6)7,32-26-21-19-22-27-32)33-28-23-20-24-29-33/h19-24,26-29,34-36H,8-18,25,30-31H2,1-7H3,(H,40,41)/t34-,35+,36-,47?/m0/s1
InChIKeyMXHLTDIBWINJIY-AFLAAQHRSA-N
MW702.09 g/mol
LogP8.91
Rot. Bonds20

About tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2-oxo-5-tetradecyl-1,3,2-dioxathiolan-4-yl]ethyl]carbamate

tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2-oxo-5-tetradecyl-1,3,2-dioxathiolan-4-yl]ethyl]carbamate (PubChem CID 51032558) has the molecular formula C39H63NO6SSi and a molecular weight of 702.09 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2-oxo-5-tetradecyl-1,3,2-dioxathiolan-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2-oxo-5-tetradecyl-1,3,2-dioxathiolan-4-yl]ethyl]carbamate
PubChem CID51032558
Molecular FormulaC39H63NO6SSi
Molecular Weight702.09 g/mol
Exact Mass701.41
IUPAC Nametert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2-oxo-5-tetradecyl-1,3,2-dioxathiolan-4-yl]ethyl]carbamate
SMILESCCCCCCCCCCCCCC[C@H]1OS(=O)O[C@H]1[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C39H63NO6SSi/c1-8-9-10-11-12-13-14-15-16-17-18-25-30-35-36(46-47(42)45-35)34(40-37(41)44-38(2,3)4)31-43-48(39(5,6)7,32-26-21-19-22-27-32)33-28-23-20-24-29-33/h19-24,26-29,34-36H,8-18,25,30-31H2,1-7H3,(H,40,41)/t34-,35+,36-,47?/m0/s1
InChIKeyMXHLTDIBWINJIY-AFLAAQHRSA-N
XLogP8.91
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.09
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2-oxo-5-tetradecyl-1,3,2-dioxathiolan-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2-oxo-5-tetradecyl-1,3,2-dioxathiolan-4-yl]ethyl]carbamate (CID 51032558) is tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2-oxo-5-tetradecyl-1,3,2-dioxathiolan-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2-oxo-5-tetradecyl-1,3,2-dioxathiolan-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2-oxo-5-tetradecyl-1,3,2-dioxathiolan-4-yl]ethyl]carbamate is CCCCCCCCCCCCCC[C@H]1OS(=O)O[C@H]1[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2-oxo-5-tetradecyl-1,3,2-dioxathiolan-4-yl]ethyl]carbamate?
The InChIKey is MXHLTDIBWINJIY-AFLAAQHRSA-N. The full InChI is InChI=1S/C39H63NO6SSi/c1-8-9-10-11-12-13-14-15-16-17-18-25-30-35-36(46-47(42)45-35)34(40-37(41)44-38(2,3)4)31-43-48(39(5,6)7,32-26-21-19-22-27-32)33-28-23-20-24-29-33/h19-24,26-29,34-36H,8-18,25,30-31H2,1-7H3,(H,40,41)/t34-,35+,36-,47?/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2-oxo-5-tetradecyl-1,3,2-dioxathiolan-4-yl]ethyl]carbamate?
tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2-oxo-5-tetradecyl-1,3,2-dioxathiolan-4-yl]ethyl]carbamate has a molecular weight of 702.09 g/mol, XLogP of 8.91, 20 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-[(4S,5R)-2-oxo-5-tetradecyl-1,3,2-dioxathiolan-4-yl]ethyl]carbamate is sourced from PubChem (CID 51032558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).