2-[(E,2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-8-chloro-7-methyl-3-trityloxyoct-6-en-2-yl]oxy-N,N-dimethylacetamide

C48H56ClNO4Si — CID 15948543

IUPAC2-[(E,2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-8-chloro-7-methyl-3-trityloxyoct-6-en-2-yl]oxy-N,N-dimethylacetamide
SMILESC/C(=C\CC[C@@H](OC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCC(=O)N(C)C)CCl
InChIInChI=1S/C48H56ClNO4Si/c1-38(35-49)23-22-34-44(54-48(39-24-12-7-13-25-39,40-26-14-8-15-27-40)41-28-16-9-17-29-41)45(52-37-46(51)50(5)6)36-53-55(47(2,3)4,42-30-18-10-19-31-42)43-32-20-11-21-33-43/h7-21,23-33,44-45H,22,34-37H2,1-6H3/b38-23+/t44-,45-/m1/s1
InChIKeyYYLZVIPXTGVNNN-RCDCKWOKSA-N
MW774.52 g/mol
LogP9.38
Rot. Bonds18

About 2-[(E,2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-8-chloro-7-methyl-3-trityloxyoct-6-en-2-yl]oxy-N,N-dimethylacetamide

2-[(E,2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-8-chloro-7-methyl-3-trityloxyoct-6-en-2-yl]oxy-N,N-dimethylacetamide (PubChem CID 15948543) has the molecular formula C48H56ClNO4Si and a molecular weight of 774.52 g/mol. Its IUPAC name is 2-[(E,2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-8-chloro-7-methyl-3-trityloxyoct-6-en-2-yl]oxy-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(E,2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-8-chloro-7-methyl-3-trityloxyoct-6-en-2-yl]oxy-N,N-dimethylacetamide
PubChem CID15948543
Molecular FormulaC48H56ClNO4Si
Molecular Weight774.52 g/mol
Exact Mass773.37
IUPAC Name2-[(E,2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-8-chloro-7-methyl-3-trityloxyoct-6-en-2-yl]oxy-N,N-dimethylacetamide
SMILESC/C(=C\CC[C@@H](OC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCC(=O)N(C)C)CCl
InChIInChI=1S/C48H56ClNO4Si/c1-38(35-49)23-22-34-44(54-48(39-24-12-7-13-25-39,40-26-14-8-15-27-40)41-28-16-9-17-29-41)45(52-37-46(51)50(5)6)36-53-55(47(2,3)4,42-30-18-10-19-31-42)43-32-20-11-21-33-43/h7-21,23-33,44-45H,22,34-37H2,1-6H3/b38-23+/t44-,45-/m1/s1
InChIKeyYYLZVIPXTGVNNN-RCDCKWOKSA-N
XLogP9.38
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.52
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E,2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-8-chloro-7-methyl-3-trityloxyoct-6-en-2-yl]oxy-N,N-dimethylacetamide?
The IUPAC name of 2-[(E,2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-8-chloro-7-methyl-3-trityloxyoct-6-en-2-yl]oxy-N,N-dimethylacetamide (CID 15948543) is 2-[(E,2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-8-chloro-7-methyl-3-trityloxyoct-6-en-2-yl]oxy-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(E,2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-8-chloro-7-methyl-3-trityloxyoct-6-en-2-yl]oxy-N,N-dimethylacetamide?
The canonical SMILES for 2-[(E,2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-8-chloro-7-methyl-3-trityloxyoct-6-en-2-yl]oxy-N,N-dimethylacetamide is C/C(=C\CC[C@@H](OC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCC(=O)N(C)C)CCl.
What is the InChIKey of 2-[(E,2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-8-chloro-7-methyl-3-trityloxyoct-6-en-2-yl]oxy-N,N-dimethylacetamide?
The InChIKey is YYLZVIPXTGVNNN-RCDCKWOKSA-N. The full InChI is InChI=1S/C48H56ClNO4Si/c1-38(35-49)23-22-34-44(54-48(39-24-12-7-13-25-39,40-26-14-8-15-27-40)41-28-16-9-17-29-41)45(52-37-46(51)50(5)6)36-53-55(47(2,3)4,42-30-18-10-19-31-42)43-32-20-11-21-33-43/h7-21,23-33,44-45H,22,34-37H2,1-6H3/b38-23+/t44-,45-/m1/s1.
What are the key properties of 2-[(E,2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-8-chloro-7-methyl-3-trityloxyoct-6-en-2-yl]oxy-N,N-dimethylacetamide?
2-[(E,2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-8-chloro-7-methyl-3-trityloxyoct-6-en-2-yl]oxy-N,N-dimethylacetamide has a molecular weight of 774.52 g/mol, XLogP of 9.38, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-8-chloro-7-methyl-3-trityloxyoct-6-en-2-yl]oxy-N,N-dimethylacetamide is sourced from PubChem (CID 15948543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).