[(4S,5S)-7-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoct-7-enoxy]-tert-butyl-diphenylsilane

C37H53BrO3Si2 — CID 71492902

IUPAC[(4S,5S)-7-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoct-7-enoxy]-tert-butyl-diphenylsilane
SMILESC=C(Br)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCc1ccccc1
InChIInChI=1S/C37H53BrO3Si2/c1-30(38)28-35(41-42(8,9)36(2,3)4)34(39-29-31-20-13-10-14-21-31)26-19-27-40-43(37(5,6)7,32-22-15-11-16-23-32)33-24-17-12-18-25-33/h10-18,20-25,34-35H,1,19,26-29H2,2-9H3/t34-,35-/m0/s1
InChIKeyLJWMOCOBJRSCFL-PXLJZGITSA-N
MW681.90 g/mol
LogP9.62
Rot. Bonds15

About [(4S,5S)-7-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoct-7-enoxy]-tert-butyl-diphenylsilane

[(4S,5S)-7-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoct-7-enoxy]-tert-butyl-diphenylsilane (PubChem CID 71492902) has the molecular formula C37H53BrO3Si2 and a molecular weight of 681.90 g/mol. Its IUPAC name is [(4S,5S)-7-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoct-7-enoxy]-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(4S,5S)-7-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoct-7-enoxy]-tert-butyl-diphenylsilane
PubChem CID71492902
Molecular FormulaC37H53BrO3Si2
Molecular Weight681.90 g/mol
Exact Mass680.27
IUPAC Name[(4S,5S)-7-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoct-7-enoxy]-tert-butyl-diphenylsilane
SMILESC=C(Br)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCc1ccccc1
InChIInChI=1S/C37H53BrO3Si2/c1-30(38)28-35(41-42(8,9)36(2,3)4)34(39-29-31-20-13-10-14-21-31)26-19-27-40-43(37(5,6)7,32-22-15-11-16-23-32)33-24-17-12-18-25-33/h10-18,20-25,34-35H,1,19,26-29H2,2-9H3/t34-,35-/m0/s1
InChIKeyLJWMOCOBJRSCFL-PXLJZGITSA-N
XLogP9.62
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.90
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(4S)-4,6-dimethylhept-6-enoxy]-diphenylsilane
CID 160977016
(4S)-7-[tert-butyl(diphenyl)silyl]oxy-2-methylhept-1-en-4-ol
CID 11003481
(3S)-6-[tert-butyl(diphenyl)silyl]oxy-1-phenylhexan-3-ol
CID 11546522
[(4R)-2-bromo-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-4-yl] benzoate;[(4R)-2-bromo-7-hydroxyhept-1-en-4-yl] benzoate
CID 159916435
(4R)-4-benzyl-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-2-methylheptanoyl]-1,3-oxazolidin-2-one
CID 12000541
tert-butyl-[(5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-10-[(2R,3R)-3-methyl-1-phenylmethoxyhex-5-en-2-yl]oxyundec-10-enoxy]-diphenylsilane
CID 24938592
1-[tert-butyl(diphenyl)silyl]oxy-5-phenylmethoxypentan-2-ol
CID 11762130
(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-phenylmethoxybutanal
CID 11983684
tert-butyl-diphenyl-[(3R)-3-phenylmethoxytetradecoxy]silane
CID 10030673
[(5S,9R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-phenylmethoxytridec-6-ynoxy]-tert-butyl-diphenylsilane
CID 164671859
tert-butyl-[(2S)-14-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]tetradecoxy]-diphenylsilane
CID 101416747
(3R,4S)-1,1,3-tribromo-8-[tert-butyl(diphenyl)silyl]oxyoct-1-en-4-ol
CID 11828260

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-7-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoct-7-enoxy]-tert-butyl-diphenylsilane?
The IUPAC name of [(4S,5S)-7-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoct-7-enoxy]-tert-butyl-diphenylsilane (CID 71492902) is [(4S,5S)-7-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoct-7-enoxy]-tert-butyl-diphenylsilane.
What is the SMILES notation for [(4S,5S)-7-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoct-7-enoxy]-tert-butyl-diphenylsilane?
The canonical SMILES for [(4S,5S)-7-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoct-7-enoxy]-tert-butyl-diphenylsilane is C=C(Br)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCc1ccccc1.
What is the InChIKey of [(4S,5S)-7-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoct-7-enoxy]-tert-butyl-diphenylsilane?
The InChIKey is LJWMOCOBJRSCFL-PXLJZGITSA-N. The full InChI is InChI=1S/C37H53BrO3Si2/c1-30(38)28-35(41-42(8,9)36(2,3)4)34(39-29-31-20-13-10-14-21-31)26-19-27-40-43(37(5,6)7,32-22-15-11-16-23-32)33-24-17-12-18-25-33/h10-18,20-25,34-35H,1,19,26-29H2,2-9H3/t34-,35-/m0/s1.
What are the key properties of [(4S,5S)-7-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoct-7-enoxy]-tert-butyl-diphenylsilane?
[(4S,5S)-7-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoct-7-enoxy]-tert-butyl-diphenylsilane has a molecular weight of 681.90 g/mol, XLogP of 9.62, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-7-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoct-7-enoxy]-tert-butyl-diphenylsilane is sourced from PubChem (CID 71492902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).