[(2S,3R,5S)-3-bromo-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-non-3-enyl]oxolan-3-yl]methyl-trimethylsilane

C23H47BrO2Si2 — CID 12964921

IUPAC[(2S,3R,5S)-3-bromo-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-non-3-enyl]oxolan-3-yl]methyl-trimethylsilane
SMILESCCCCC/C=C/CC[C@H]1C[C@](Br)(C[Si](C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C23H47BrO2Si2/c1-10-11-12-13-14-15-16-17-20-18-23(24,19-27(5,6)7)21(25-20)26-28(8,9)22(2,3)4/h14-15,20-21H,10-13,16-19H2,1-9H3/b15-14+/t20-,21-,23-/m0/s1
InChIKeyKRJSMOKAMWVADY-KBCVUAANSA-N
MW491.70 g/mol
LogP8.51
Rot. Bonds11

About [(2S,3R,5S)-3-bromo-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-non-3-enyl]oxolan-3-yl]methyl-trimethylsilane

[(2S,3R,5S)-3-bromo-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-non-3-enyl]oxolan-3-yl]methyl-trimethylsilane (PubChem CID 12964921) has the molecular formula C23H47BrO2Si2 and a molecular weight of 491.70 g/mol. Its IUPAC name is [(2S,3R,5S)-3-bromo-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-non-3-enyl]oxolan-3-yl]methyl-trimethylsilane.

Molecular Properties

Compound Name[(2S,3R,5S)-3-bromo-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-non-3-enyl]oxolan-3-yl]methyl-trimethylsilane
PubChem CID12964921
Molecular FormulaC23H47BrO2Si2
Molecular Weight491.70 g/mol
Exact Mass490.23
IUPAC Name[(2S,3R,5S)-3-bromo-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-non-3-enyl]oxolan-3-yl]methyl-trimethylsilane
SMILESCCCCC/C=C/CC[C@H]1C[C@](Br)(C[Si](C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C23H47BrO2Si2/c1-10-11-12-13-14-15-16-17-20-18-23(24,19-27(5,6)7)21(25-20)26-28(8,9)22(2,3)4/h14-15,20-21H,10-13,16-19H2,1-9H3/b15-14+/t20-,21-,23-/m0/s1
InChIKeyKRJSMOKAMWVADY-KBCVUAANSA-N
XLogP8.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.70
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-dimethyl-[(Z)-tetracos-15-enoxy]silane
CID 6430267
tert-butyl-[(Z)-icos-5-enoxy]-dimethylsilane
CID 6430269
tert-butyl-dimethyl-[(E)-octadec-6-enoxy]silane
CID 6430282
tert-butyl-dimethyl-[(Z)-tetradec-8-en-3-ynoxy]silane
CID 134841889
tert-butyl-[[(2R,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-dodec-2-enyl]piperidin-2-yl]methoxy]-dimethylsilane
CID 10506289
[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-pentyloxolan-2-yl]methanol
CID 10709517
4-non-3-enyloxetan-2-one
CID 78148877
(3S,4aR,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-8a-[(Z)-heptadec-10-enyl]-3-methyl-4a,5,7,8-tetrahydrobenzo[b][1,4]dioxine-2,6-dione
CID 11497661
2-[(E)-oct-3-enyl]oxirane
CID 58906870
[tert-butyl(dimethyl)silyl] (E)-octadec-11-enoate
CID 91743170
(E)-1-[tert-butyl(dimethyl)silyl]oxyundec-5-en-2-ol
CID 100961334
tert-butyl-dimethyl-[(E)-5-[(2R)-oxiran-2-yl]pent-2-enoxy]silane
CID 124636126

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5S)-3-bromo-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-non-3-enyl]oxolan-3-yl]methyl-trimethylsilane?
The IUPAC name of [(2S,3R,5S)-3-bromo-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-non-3-enyl]oxolan-3-yl]methyl-trimethylsilane (CID 12964921) is [(2S,3R,5S)-3-bromo-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-non-3-enyl]oxolan-3-yl]methyl-trimethylsilane.
What is the SMILES notation for [(2S,3R,5S)-3-bromo-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-non-3-enyl]oxolan-3-yl]methyl-trimethylsilane?
The canonical SMILES for [(2S,3R,5S)-3-bromo-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-non-3-enyl]oxolan-3-yl]methyl-trimethylsilane is CCCCC/C=C/CC[C@H]1C[C@](Br)(C[Si](C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of [(2S,3R,5S)-3-bromo-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-non-3-enyl]oxolan-3-yl]methyl-trimethylsilane?
The InChIKey is KRJSMOKAMWVADY-KBCVUAANSA-N. The full InChI is InChI=1S/C23H47BrO2Si2/c1-10-11-12-13-14-15-16-17-20-18-23(24,19-27(5,6)7)21(25-20)26-28(8,9)22(2,3)4/h14-15,20-21H,10-13,16-19H2,1-9H3/b15-14+/t20-,21-,23-/m0/s1.
What are the key properties of [(2S,3R,5S)-3-bromo-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-non-3-enyl]oxolan-3-yl]methyl-trimethylsilane?
[(2S,3R,5S)-3-bromo-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-non-3-enyl]oxolan-3-yl]methyl-trimethylsilane has a molecular weight of 491.70 g/mol, XLogP of 8.51, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5S)-3-bromo-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-non-3-enyl]oxolan-3-yl]methyl-trimethylsilane is sourced from PubChem (CID 12964921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).