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

C48H57NO4Si — CID 102147835

IUPAC2-[(2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-7-methyl-3-trityloxyoct-7-en-2-yl]oxy-N,N-dimethylacetamide
SMILESC=C(C)CCC[C@@H](OC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCC(=O)N(C)C
InChIInChI=1S/C48H57NO4Si/c1-38(2)24-23-35-44(53-48(39-25-13-8-14-26-39,40-27-15-9-16-28-40)41-29-17-10-18-30-41)45(51-37-46(50)49(6)7)36-52-54(47(3,4)5,42-31-19-11-20-32-42)43-33-21-12-22-34-43/h8-22,25-34,44-45H,1,23-24,35-37H2,2-7H3/t44-,45-/m1/s1
InChIKeySZLDUDIGHVHLPD-GSFSDPDBSA-N
MW740.07 g/mol
LogP9.16
Rot. Bonds18

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

2-[(2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-7-methyl-3-trityloxyoct-7-en-2-yl]oxy-N,N-dimethylacetamide (PubChem CID 102147835) has the molecular formula C48H57NO4Si and a molecular weight of 740.07 g/mol. Its IUPAC name is 2-[(2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-7-methyl-3-trityloxyoct-7-en-2-yl]oxy-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-7-methyl-3-trityloxyoct-7-en-2-yl]oxy-N,N-dimethylacetamide
PubChem CID102147835
Molecular FormulaC48H57NO4Si
Molecular Weight740.07 g/mol
Exact Mass739.41
IUPAC Name2-[(2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-7-methyl-3-trityloxyoct-7-en-2-yl]oxy-N,N-dimethylacetamide
SMILESC=C(C)CCC[C@@H](OC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCC(=O)N(C)C
InChIInChI=1S/C48H57NO4Si/c1-38(2)24-23-35-44(53-48(39-25-13-8-14-26-39,40-27-15-9-16-28-40)41-29-17-10-18-30-41)45(51-37-46(50)49(6)7)36-52-54(47(3,4)5,42-31-19-11-20-32-42)43-33-21-12-22-34-43/h8-22,25-34,44-45H,1,23-24,35-37H2,2-7H3/t44-,45-/m1/s1
InChIKeySZLDUDIGHVHLPD-GSFSDPDBSA-N
XLogP9.16
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.07
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-7-methyl-3-trityloxyoct-7-en-2-yl]oxy-N,N-dimethylacetamide?
The IUPAC name of 2-[(2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-7-methyl-3-trityloxyoct-7-en-2-yl]oxy-N,N-dimethylacetamide (CID 102147835) is 2-[(2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-7-methyl-3-trityloxyoct-7-en-2-yl]oxy-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-7-methyl-3-trityloxyoct-7-en-2-yl]oxy-N,N-dimethylacetamide?
The canonical SMILES for 2-[(2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-7-methyl-3-trityloxyoct-7-en-2-yl]oxy-N,N-dimethylacetamide is C=C(C)CCC[C@@H](OC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCC(=O)N(C)C.
What is the InChIKey of 2-[(2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-7-methyl-3-trityloxyoct-7-en-2-yl]oxy-N,N-dimethylacetamide?
The InChIKey is SZLDUDIGHVHLPD-GSFSDPDBSA-N. The full InChI is InChI=1S/C48H57NO4Si/c1-38(2)24-23-35-44(53-48(39-25-13-8-14-26-39,40-27-15-9-16-28-40)41-29-17-10-18-30-41)45(51-37-46(50)49(6)7)36-52-54(47(3,4)5,42-31-19-11-20-32-42)43-33-21-12-22-34-43/h8-22,25-34,44-45H,1,23-24,35-37H2,2-7H3/t44-,45-/m1/s1.
What are the key properties of 2-[(2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-7-methyl-3-trityloxyoct-7-en-2-yl]oxy-N,N-dimethylacetamide?
2-[(2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-7-methyl-3-trityloxyoct-7-en-2-yl]oxy-N,N-dimethylacetamide has a molecular weight of 740.07 g/mol, XLogP of 9.16, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-7-methyl-3-trityloxyoct-7-en-2-yl]oxy-N,N-dimethylacetamide is sourced from PubChem (CID 102147835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).