[(1R,2R,3S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-1-ethenylhex-5-ynoxy]-tert-butyl-dimethylsilane

C27H46O2Si2 — CID 139993023

IUPAC[(1R,2R,3S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-1-ethenylhex-5-ynoxy]-tert-butyl-dimethylsilane
SMILESC#CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](Cc1ccccc1)[C@@H](C=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H46O2Si2/c1-13-18-25(29-31(11,12)27(6,7)8)23(21-22-19-16-15-17-20-22)24(14-2)28-30(9,10)26(3,4)5/h1,14-17,19-20,23-25H,2,18,21H2,3-12H3/t23-,24+,25-/m0/s1
InChIKeyPVAJEUDIDNFADW-GVAUOCQISA-N
MW458.84 g/mol
LogP7.84
Rot. Bonds10

About [(1R,2R,3S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-1-ethenylhex-5-ynoxy]-tert-butyl-dimethylsilane

[(1R,2R,3S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-1-ethenylhex-5-ynoxy]-tert-butyl-dimethylsilane (PubChem CID 139993023) has the molecular formula C27H46O2Si2 and a molecular weight of 458.84 g/mol. Its IUPAC name is [(1R,2R,3S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-1-ethenylhex-5-ynoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1R,2R,3S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-1-ethenylhex-5-ynoxy]-tert-butyl-dimethylsilane
PubChem CID139993023
Molecular FormulaC27H46O2Si2
Molecular Weight458.84 g/mol
Exact Mass458.30
IUPAC Name[(1R,2R,3S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-1-ethenylhex-5-ynoxy]-tert-butyl-dimethylsilane
SMILESC#CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](Cc1ccccc1)[C@@H](C=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H46O2Si2/c1-13-18-25(29-31(11,12)27(6,7)8)23(21-22-19-16-15-17-20-22)24(14-2)28-30(9,10)26(3,4)5/h1,14-17,19-20,23-25H,2,18,21H2,3-12H3/t23-,24+,25-/m0/s1
InChIKeyPVAJEUDIDNFADW-GVAUOCQISA-N
XLogP7.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.84
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethenyl-2-phenylhex-5-ynoxy]-dimethylsilane
CID 101244819
(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-yn-1-ol
CID 91868233
(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-ynenitrile
CID 87487343
(4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-ynal
CID 10895167
[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-ynyl] 4-methylbenzenesulfonate
CID 101062938
(3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-N,N-diethyloct-1-en-7-yn-4-amine
CID 70678065
tert-butyl-dimethyl-(1-phenylhex-5-yn-3-yloxy)silane
CID 139249096
tert-butyl-dimethyl-[(3S,4S)-4-phenylmethoxypent-1-en-3-yl]oxysilane
CID 138976638
tert-butyl-dimethyl-[(2R)-1-phenylpropan-2-yl]oxysilane
CID 59920354
tert-butyl-dimethyl-[(2S,3S)-3-phenylmethoxypent-4-en-2-yl]oxysilane
CID 73333550
tert-butyl-dimethyl-[(2S,3R)-3-phenylmethoxypent-4-en-2-yl]oxysilane
CID 73333549
tert-butyl-dimethyl-[(3S)-4-phenylpent-1-en-3-yl]oxysilane
CID 154488375

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-1-ethenylhex-5-ynoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [(1R,2R,3S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-1-ethenylhex-5-ynoxy]-tert-butyl-dimethylsilane (CID 139993023) is [(1R,2R,3S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-1-ethenylhex-5-ynoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1R,2R,3S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-1-ethenylhex-5-ynoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [(1R,2R,3S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-1-ethenylhex-5-ynoxy]-tert-butyl-dimethylsilane is C#CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](Cc1ccccc1)[C@@H](C=C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1R,2R,3S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-1-ethenylhex-5-ynoxy]-tert-butyl-dimethylsilane?
The InChIKey is PVAJEUDIDNFADW-GVAUOCQISA-N. The full InChI is InChI=1S/C27H46O2Si2/c1-13-18-25(29-31(11,12)27(6,7)8)23(21-22-19-16-15-17-20-22)24(14-2)28-30(9,10)26(3,4)5/h1,14-17,19-20,23-25H,2,18,21H2,3-12H3/t23-,24+,25-/m0/s1.
What are the key properties of [(1R,2R,3S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-1-ethenylhex-5-ynoxy]-tert-butyl-dimethylsilane?
[(1R,2R,3S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-1-ethenylhex-5-ynoxy]-tert-butyl-dimethylsilane has a molecular weight of 458.84 g/mol, XLogP of 7.84, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-1-ethenylhex-5-ynoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 139993023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).