2-[[(2R,3R,5S)-7-(bromomethyl)-2-[tert-butyl(dimethyl)silyl]oxy-5-triethylsilyloxyoct-7-en-3-yl]oxymethoxy]ethyl-trimethylsilane

C27H59BrO4Si3 — CID 53474141

IUPAC2-[[(2R,3R,5S)-7-(bromomethyl)-2-[tert-butyl(dimethyl)silyl]oxy-5-triethylsilyloxyoct-7-en-3-yl]oxymethoxy]ethyl-trimethylsilane
SMILESC=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](CC)(CC)CC
InChIInChI=1S/C27H59BrO4Si3/c1-14-35(15-2,16-3)32-25(19-23(4)21-28)20-26(30-22-29-17-18-33(9,10)11)24(5)31-34(12,13)27(6,7)8/h24-26H,4,14-22H2,1-3,5-13H3/t24-,25+,26-/m1/s1
InChIKeyFSNJBQXODNSQQJ-UODIDJSMSA-N
MW611.93 g/mol
LogP9.22
Rot. Bonds19

About 2-[[(2R,3R,5S)-7-(bromomethyl)-2-[tert-butyl(dimethyl)silyl]oxy-5-triethylsilyloxyoct-7-en-3-yl]oxymethoxy]ethyl-trimethylsilane

2-[[(2R,3R,5S)-7-(bromomethyl)-2-[tert-butyl(dimethyl)silyl]oxy-5-triethylsilyloxyoct-7-en-3-yl]oxymethoxy]ethyl-trimethylsilane (PubChem CID 53474141) has the molecular formula C27H59BrO4Si3 and a molecular weight of 611.93 g/mol. Its IUPAC name is 2-[[(2R,3R,5S)-7-(bromomethyl)-2-[tert-butyl(dimethyl)silyl]oxy-5-triethylsilyloxyoct-7-en-3-yl]oxymethoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[(2R,3R,5S)-7-(bromomethyl)-2-[tert-butyl(dimethyl)silyl]oxy-5-triethylsilyloxyoct-7-en-3-yl]oxymethoxy]ethyl-trimethylsilane
PubChem CID53474141
Molecular FormulaC27H59BrO4Si3
Molecular Weight611.93 g/mol
Exact Mass610.29
IUPAC Name2-[[(2R,3R,5S)-7-(bromomethyl)-2-[tert-butyl(dimethyl)silyl]oxy-5-triethylsilyloxyoct-7-en-3-yl]oxymethoxy]ethyl-trimethylsilane
SMILESC=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](CC)(CC)CC
InChIInChI=1S/C27H59BrO4Si3/c1-14-35(15-2,16-3)32-25(19-23(4)21-28)20-26(30-22-29-17-18-33(9,10)11)24(5)31-34(12,13)27(6,7)8/h24-26H,4,14-22H2,1-3,5-13H3/t24-,25+,26-/m1/s1
InChIKeyFSNJBQXODNSQQJ-UODIDJSMSA-N
XLogP9.22
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.93
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R,5S)-7-(bromomethyl)-2-[tert-butyl(dimethyl)silyl]oxy-5-triethylsilyloxyoct-7-en-3-yl]oxymethoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[(2R,3R,5S)-7-(bromomethyl)-2-[tert-butyl(dimethyl)silyl]oxy-5-triethylsilyloxyoct-7-en-3-yl]oxymethoxy]ethyl-trimethylsilane (CID 53474141) is 2-[[(2R,3R,5S)-7-(bromomethyl)-2-[tert-butyl(dimethyl)silyl]oxy-5-triethylsilyloxyoct-7-en-3-yl]oxymethoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[(2R,3R,5S)-7-(bromomethyl)-2-[tert-butyl(dimethyl)silyl]oxy-5-triethylsilyloxyoct-7-en-3-yl]oxymethoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[(2R,3R,5S)-7-(bromomethyl)-2-[tert-butyl(dimethyl)silyl]oxy-5-triethylsilyloxyoct-7-en-3-yl]oxymethoxy]ethyl-trimethylsilane is 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](CC)(CC)CC.
What is the InChIKey of 2-[[(2R,3R,5S)-7-(bromomethyl)-2-[tert-butyl(dimethyl)silyl]oxy-5-triethylsilyloxyoct-7-en-3-yl]oxymethoxy]ethyl-trimethylsilane?
The InChIKey is FSNJBQXODNSQQJ-UODIDJSMSA-N. The full InChI is InChI=1S/C27H59BrO4Si3/c1-14-35(15-2,16-3)32-25(19-23(4)21-28)20-26(30-22-29-17-18-33(9,10)11)24(5)31-34(12,13)27(6,7)8/h24-26H,4,14-22H2,1-3,5-13H3/t24-,25+,26-/m1/s1.
What are the key properties of 2-[[(2R,3R,5S)-7-(bromomethyl)-2-[tert-butyl(dimethyl)silyl]oxy-5-triethylsilyloxyoct-7-en-3-yl]oxymethoxy]ethyl-trimethylsilane?
2-[[(2R,3R,5S)-7-(bromomethyl)-2-[tert-butyl(dimethyl)silyl]oxy-5-triethylsilyloxyoct-7-en-3-yl]oxymethoxy]ethyl-trimethylsilane has a molecular weight of 611.93 g/mol, XLogP of 9.22, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R,5S)-7-(bromomethyl)-2-[tert-butyl(dimethyl)silyl]oxy-5-triethylsilyloxyoct-7-en-3-yl]oxymethoxy]ethyl-trimethylsilane is sourced from PubChem (CID 53474141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).