[(E,1R,5R,6R,7S,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodo-5-(methoxymethoxy)-3,6-dimethyl-1-propyldodec-3-enoxy]-triethylsilane

C37H79IO5Si3 — CID 53359831

IUPAC[(E,1R,5R,6R,7S,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodo-5-(methoxymethoxy)-3,6-dimethyl-1-propyldodec-3-enoxy]-triethylsilane
SMILESCCC[C@H](C/C(C)=C/[C@@H](OCOC)[C@@H](C)[C@H](C[C@@H](CCCI)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC
InChIInChI=1S/C37H79IO5Si3/c1-18-23-32(42-46(19-2,20-3)21-4)26-30(5)27-34(40-29-39-13)31(6)35(43-45(16,17)37(10,11)12)28-33(24-22-25-38)41-44(14,15)36(7,8)9/h27,31-35H,18-26,28-29H2,1-17H3/b30-27+/t31-,32-,33-,34-,35+/m1/s1
InChIKeyNPJVQYBWZATAMQ-KXWUHSOPSA-N
MW815.20 g/mol
LogP12.52
Rot. Bonds24

About [(E,1R,5R,6R,7S,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodo-5-(methoxymethoxy)-3,6-dimethyl-1-propyldodec-3-enoxy]-triethylsilane

[(E,1R,5R,6R,7S,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodo-5-(methoxymethoxy)-3,6-dimethyl-1-propyldodec-3-enoxy]-triethylsilane (PubChem CID 53359831) has the molecular formula C37H79IO5Si3 and a molecular weight of 815.20 g/mol. Its IUPAC name is [(E,1R,5R,6R,7S,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodo-5-(methoxymethoxy)-3,6-dimethyl-1-propyldodec-3-enoxy]-triethylsilane.

Molecular Properties

Compound Name[(E,1R,5R,6R,7S,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodo-5-(methoxymethoxy)-3,6-dimethyl-1-propyldodec-3-enoxy]-triethylsilane
PubChem CID53359831
Molecular FormulaC37H79IO5Si3
Molecular Weight815.20 g/mol
Exact Mass814.43
IUPAC Name[(E,1R,5R,6R,7S,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodo-5-(methoxymethoxy)-3,6-dimethyl-1-propyldodec-3-enoxy]-triethylsilane
SMILESCCC[C@H](C/C(C)=C/[C@@H](OCOC)[C@@H](C)[C@H](C[C@@H](CCCI)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC
InChIInChI=1S/C37H79IO5Si3/c1-18-23-32(42-46(19-2,20-3)21-4)26-30(5)27-34(40-29-39-13)31(6)35(43-45(16,17)37(10,11)12)28-33(24-22-25-38)41-44(14,15)36(7,8)9/h27,31-35H,18-26,28-29H2,1-17H3/b30-27+/t31-,32-,33-,34-,35+/m1/s1
InChIKeyNPJVQYBWZATAMQ-KXWUHSOPSA-N
XLogP12.52
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.20
LogP ≤ 512.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(E,1R,5R,6R,7S,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodo-5-(methoxymethoxy)-3,6-dimethyl-1-propyldodec-3-enoxy]-triethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,1R,5R,6R,7S,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodo-5-(methoxymethoxy)-3,6-dimethyl-1-propyldodec-3-enoxy]-triethylsilane?
The IUPAC name of [(E,1R,5R,6R,7S,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodo-5-(methoxymethoxy)-3,6-dimethyl-1-propyldodec-3-enoxy]-triethylsilane (CID 53359831) is [(E,1R,5R,6R,7S,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodo-5-(methoxymethoxy)-3,6-dimethyl-1-propyldodec-3-enoxy]-triethylsilane.
What is the SMILES notation for [(E,1R,5R,6R,7S,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodo-5-(methoxymethoxy)-3,6-dimethyl-1-propyldodec-3-enoxy]-triethylsilane?
The canonical SMILES for [(E,1R,5R,6R,7S,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodo-5-(methoxymethoxy)-3,6-dimethyl-1-propyldodec-3-enoxy]-triethylsilane is CCC[C@H](C/C(C)=C/[C@@H](OCOC)[C@@H](C)[C@H](C[C@@H](CCCI)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC.
What is the InChIKey of [(E,1R,5R,6R,7S,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodo-5-(methoxymethoxy)-3,6-dimethyl-1-propyldodec-3-enoxy]-triethylsilane?
The InChIKey is NPJVQYBWZATAMQ-KXWUHSOPSA-N. The full InChI is InChI=1S/C37H79IO5Si3/c1-18-23-32(42-46(19-2,20-3)21-4)26-30(5)27-34(40-29-39-13)31(6)35(43-45(16,17)37(10,11)12)28-33(24-22-25-38)41-44(14,15)36(7,8)9/h27,31-35H,18-26,28-29H2,1-17H3/b30-27+/t31-,32-,33-,34-,35+/m1/s1.
What are the key properties of [(E,1R,5R,6R,7S,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodo-5-(methoxymethoxy)-3,6-dimethyl-1-propyldodec-3-enoxy]-triethylsilane?
[(E,1R,5R,6R,7S,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodo-5-(methoxymethoxy)-3,6-dimethyl-1-propyldodec-3-enoxy]-triethylsilane has a molecular weight of 815.20 g/mol, XLogP of 12.52, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1R,5R,6R,7S,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodo-5-(methoxymethoxy)-3,6-dimethyl-1-propyldodec-3-enoxy]-triethylsilane is sourced from PubChem (CID 53359831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).