[(E,5S,7R,8R)-3-(bromomethyl)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(2-trimethylsilylethoxymethoxy)non-2-enoxy]-tri(propan-2-yl)silane

C37H81BrO5Si4 — CID 139249838

IUPAC[(E,5S,7R,8R)-3-(bromomethyl)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(2-trimethylsilylethoxymethoxy)non-2-enoxy]-tri(propan-2-yl)silane
SMILESCC(C)[Si](OC/C=C(/CBr)C[C@@H](C[C@@H](OCOCC[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C37H81BrO5Si4/c1-29(2)47(30(3)4,31(5)6)41-22-21-33(27-38)25-34(43-46(19,20)37(11,12)13)26-35(40-28-39-23-24-44(14,15)16)32(7)42-45(17,18)36(8,9)10/h21,29-32,34-35H,22-28H2,1-20H3/b33-21+/t32-,34+,35-/m1/s1
InChIKeyJSWRHZWVZLCQGB-BYVCXXBRSA-N
MW798.30 g/mol
LogP12.78
Rot. Bonds22

About [(E,5S,7R,8R)-3-(bromomethyl)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(2-trimethylsilylethoxymethoxy)non-2-enoxy]-tri(propan-2-yl)silane

[(E,5S,7R,8R)-3-(bromomethyl)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(2-trimethylsilylethoxymethoxy)non-2-enoxy]-tri(propan-2-yl)silane (PubChem CID 139249838) has the molecular formula C37H81BrO5Si4 and a molecular weight of 798.30 g/mol. Its IUPAC name is [(E,5S,7R,8R)-3-(bromomethyl)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(2-trimethylsilylethoxymethoxy)non-2-enoxy]-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(E,5S,7R,8R)-3-(bromomethyl)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(2-trimethylsilylethoxymethoxy)non-2-enoxy]-tri(propan-2-yl)silane
PubChem CID139249838
Molecular FormulaC37H81BrO5Si4
Molecular Weight798.30 g/mol
Exact Mass796.43
IUPAC Name[(E,5S,7R,8R)-3-(bromomethyl)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(2-trimethylsilylethoxymethoxy)non-2-enoxy]-tri(propan-2-yl)silane
SMILESCC(C)[Si](OC/C=C(/CBr)C[C@@H](C[C@@H](OCOCC[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C37H81BrO5Si4/c1-29(2)47(30(3)4,31(5)6)41-22-21-33(27-38)25-34(43-46(19,20)37(11,12)13)26-35(40-28-39-23-24-44(14,15)16)32(7)42-45(17,18)36(8,9)10/h21,29-32,34-35H,22-28H2,1-20H3/b33-21+/t32-,34+,35-/m1/s1
InChIKeyJSWRHZWVZLCQGB-BYVCXXBRSA-N
XLogP12.78
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.30
LogP ≤ 512.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(E,5S,7R,8R)-3-(bromomethyl)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(2-trimethylsilylethoxymethoxy)non-2-enoxy]-tri(propan-2-yl)silane with MolForge

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Related Compounds

(2E,4S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-triethylsilyloxy-6-(2-trimethylsilylethoxymethoxy)-2-[2-tri(propan-2-yl)silyloxyethylidene]octan-1-ol
CID 25105534
2-[[(2R,3R,5S)-7-(bromomethyl)-2-[tert-butyl(dimethyl)silyl]oxy-5-triethylsilyloxyoct-7-en-3-yl]oxymethoxy]ethyl-trimethylsilane
CID 53474141

Frequently Asked Questions

What is the IUPAC name of [(E,5S,7R,8R)-3-(bromomethyl)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(2-trimethylsilylethoxymethoxy)non-2-enoxy]-tri(propan-2-yl)silane?
The IUPAC name of [(E,5S,7R,8R)-3-(bromomethyl)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(2-trimethylsilylethoxymethoxy)non-2-enoxy]-tri(propan-2-yl)silane (CID 139249838) is [(E,5S,7R,8R)-3-(bromomethyl)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(2-trimethylsilylethoxymethoxy)non-2-enoxy]-tri(propan-2-yl)silane.
What is the SMILES notation for [(E,5S,7R,8R)-3-(bromomethyl)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(2-trimethylsilylethoxymethoxy)non-2-enoxy]-tri(propan-2-yl)silane?
The canonical SMILES for [(E,5S,7R,8R)-3-(bromomethyl)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(2-trimethylsilylethoxymethoxy)non-2-enoxy]-tri(propan-2-yl)silane is CC(C)[Si](OC/C=C(/CBr)C[C@@H](C[C@@H](OCOCC[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C.
What is the InChIKey of [(E,5S,7R,8R)-3-(bromomethyl)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(2-trimethylsilylethoxymethoxy)non-2-enoxy]-tri(propan-2-yl)silane?
The InChIKey is JSWRHZWVZLCQGB-BYVCXXBRSA-N. The full InChI is InChI=1S/C37H81BrO5Si4/c1-29(2)47(30(3)4,31(5)6)41-22-21-33(27-38)25-34(43-46(19,20)37(11,12)13)26-35(40-28-39-23-24-44(14,15)16)32(7)42-45(17,18)36(8,9)10/h21,29-32,34-35H,22-28H2,1-20H3/b33-21+/t32-,34+,35-/m1/s1.
What are the key properties of [(E,5S,7R,8R)-3-(bromomethyl)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(2-trimethylsilylethoxymethoxy)non-2-enoxy]-tri(propan-2-yl)silane?
[(E,5S,7R,8R)-3-(bromomethyl)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(2-trimethylsilylethoxymethoxy)non-2-enoxy]-tri(propan-2-yl)silane has a molecular weight of 798.30 g/mol, XLogP of 12.78, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,5S,7R,8R)-3-(bromomethyl)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(2-trimethylsilylethoxymethoxy)non-2-enoxy]-tri(propan-2-yl)silane is sourced from PubChem (CID 139249838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).