tert-butyl-[(2S)-1-[(2S,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-4-phenylmethoxybutan-2-yl]oxy-diphenylsilane

C49H78O4Si3 — CID 57327163

IUPACtert-butyl-[(2S)-1-[(2S,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-4-phenylmethoxybutan-2-yl]oxy-diphenylsilane
SMILESC=C(C[C@@H](C[C@@H]1O[C@H](C[C@H](CCOCc2ccccc2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCC1(C)C)O[Si](CC)(CC)CC)C[Si](C)(C)C
InChIInChI=1S/C49H78O4Si3/c1-13-55(14-2,15-3)52-44(35-40(4)39-54(10,11)12)37-47-49(8,9)33-31-42(51-47)36-43(32-34-50-38-41-25-19-16-20-26-41)53-56(48(5,6)7,45-27-21-17-22-28-45)46-29-23-18-24-30-46/h16-30,42-44,47H,4,13-15,31-39H2,1-3,5-12H3/t42-,43-,44-,47-/m0/s1
InChIKeyUFZLVWPNTIVCDT-KDWUQQBYSA-N
MW815.42 g/mol
LogP12.57
Rot. Bonds22

About tert-butyl-[(2S)-1-[(2S,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-4-phenylmethoxybutan-2-yl]oxy-diphenylsilane

tert-butyl-[(2S)-1-[(2S,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-4-phenylmethoxybutan-2-yl]oxy-diphenylsilane (PubChem CID 57327163) has the molecular formula C49H78O4Si3 and a molecular weight of 815.42 g/mol. Its IUPAC name is tert-butyl-[(2S)-1-[(2S,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-4-phenylmethoxybutan-2-yl]oxy-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(2S)-1-[(2S,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-4-phenylmethoxybutan-2-yl]oxy-diphenylsilane
PubChem CID57327163
Molecular FormulaC49H78O4Si3
Molecular Weight815.42 g/mol
Exact Mass814.52
IUPAC Nametert-butyl-[(2S)-1-[(2S,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-4-phenylmethoxybutan-2-yl]oxy-diphenylsilane
SMILESC=C(C[C@@H](C[C@@H]1O[C@H](C[C@H](CCOCc2ccccc2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCC1(C)C)O[Si](CC)(CC)CC)C[Si](C)(C)C
InChIInChI=1S/C49H78O4Si3/c1-13-55(14-2,15-3)52-44(35-40(4)39-54(10,11)12)37-47-49(8,9)33-31-42(51-47)36-43(32-34-50-38-41-25-19-16-20-26-41)53-56(48(5,6)7,45-27-21-17-22-28-45)46-29-23-18-24-30-46/h16-30,42-44,47H,4,13-15,31-39H2,1-3,5-12H3/t42-,43-,44-,47-/m0/s1
InChIKeyUFZLVWPNTIVCDT-KDWUQQBYSA-N
XLogP12.57
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.42
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butan-1-ol
CID 57327149
tert-butyl-[(2S)-1-[(2S,6R)-6-[(2S,4S)-2,4-dimethylhept-6-enyl]oxan-2-yl]-4-phenylmethoxybutan-2-yl]oxy-diphenylsilane;(3R)-4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]-3-methylbutanal;ethyl (3R)-4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]-3-hydroxybutanoate
CID 90961113
tert-butyl-diphenyl-[(3R)-6-phenylmethoxyhex-1-en-3-yl]oxysilane
CID 134833176
(3S,5R,7S,9S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-1,13-bis(phenylmethoxy)-3,11-bis(triethylsilyloxy)tridecane-5,7-diol
CID 102445359
tert-butyl-diphenyl-[(3R)-7-phenylmethoxyhept-1-en-3-yl]oxysilane
CID 57341570
(7R)-10-phenylmethoxy-7-triethylsilyloxydec-1-en-3-one
CID 71681283
tert-butyl-diphenyl-[(3R)-6-phenylmethoxyhex-1-yn-3-yl]oxysilane
CID 134872566
magnesium;tert-butyl-diphenyl-[(4R)-1-phenylmethoxytetradecan-4-yl]oxysilane;bromide
CID 11125202
ethyl (3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 11978887
ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentanoate
CID 11222352
tert-butyl-diphenyl-[(2S,4R)-1-[(4S)-2-phenyl-1,3-dioxan-4-yl]-4-phenylmethoxypentan-2-yl]oxysilane
CID 134841074
(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-8-phenylmethoxyoctanal
CID 11168008

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-1-[(2S,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-4-phenylmethoxybutan-2-yl]oxy-diphenylsilane?
The IUPAC name of tert-butyl-[(2S)-1-[(2S,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-4-phenylmethoxybutan-2-yl]oxy-diphenylsilane (CID 57327163) is tert-butyl-[(2S)-1-[(2S,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-4-phenylmethoxybutan-2-yl]oxy-diphenylsilane.
What is the SMILES notation for tert-butyl-[(2S)-1-[(2S,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-4-phenylmethoxybutan-2-yl]oxy-diphenylsilane?
The canonical SMILES for tert-butyl-[(2S)-1-[(2S,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-4-phenylmethoxybutan-2-yl]oxy-diphenylsilane is C=C(C[C@@H](C[C@@H]1O[C@H](C[C@H](CCOCc2ccccc2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCC1(C)C)O[Si](CC)(CC)CC)C[Si](C)(C)C.
What is the InChIKey of tert-butyl-[(2S)-1-[(2S,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-4-phenylmethoxybutan-2-yl]oxy-diphenylsilane?
The InChIKey is UFZLVWPNTIVCDT-KDWUQQBYSA-N. The full InChI is InChI=1S/C49H78O4Si3/c1-13-55(14-2,15-3)52-44(35-40(4)39-54(10,11)12)37-47-49(8,9)33-31-42(51-47)36-43(32-34-50-38-41-25-19-16-20-26-41)53-56(48(5,6)7,45-27-21-17-22-28-45)46-29-23-18-24-30-46/h16-30,42-44,47H,4,13-15,31-39H2,1-3,5-12H3/t42-,43-,44-,47-/m0/s1.
What are the key properties of tert-butyl-[(2S)-1-[(2S,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-4-phenylmethoxybutan-2-yl]oxy-diphenylsilane?
tert-butyl-[(2S)-1-[(2S,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-4-phenylmethoxybutan-2-yl]oxy-diphenylsilane has a molecular weight of 815.42 g/mol, XLogP of 12.57, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-1-[(2S,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-4-phenylmethoxybutan-2-yl]oxy-diphenylsilane is sourced from PubChem (CID 57327163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).