tert-butyl-[(2R,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(3,4-dimethoxyphenyl)methoxy]-2-methylhex-5-enoxy]-diphenylsilane

C39H58O5Si2 — CID 101039117

IUPACtert-butyl-[(2R,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(3,4-dimethoxyphenyl)methoxy]-2-methylhex-5-enoxy]-diphenylsilane
SMILESC=C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OCc1ccc(OC)c(OC)c1)[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C39H58O5Si2/c1-13-32(29-43-45(11,12)38(3,4)5)37(42-28-31-24-25-35(40-9)36(26-31)41-10)30(2)27-44-46(39(6,7)8,33-20-16-14-17-21-33)34-22-18-15-19-23-34/h13-26,30,32,37H,1,27-29H2,2-12H3/t30-,32+,37+/m1/s1
InChIKeyMTGZPMWKRBLXSJ-IDOZNTNQSA-N
MW663.06 g/mol
LogP8.63
Rot. Bonds16

About tert-butyl-[(2R,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(3,4-dimethoxyphenyl)methoxy]-2-methylhex-5-enoxy]-diphenylsilane

tert-butyl-[(2R,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(3,4-dimethoxyphenyl)methoxy]-2-methylhex-5-enoxy]-diphenylsilane (PubChem CID 101039117) has the molecular formula C39H58O5Si2 and a molecular weight of 663.06 g/mol. Its IUPAC name is tert-butyl-[(2R,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(3,4-dimethoxyphenyl)methoxy]-2-methylhex-5-enoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(2R,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(3,4-dimethoxyphenyl)methoxy]-2-methylhex-5-enoxy]-diphenylsilane
PubChem CID101039117
Molecular FormulaC39H58O5Si2
Molecular Weight663.06 g/mol
Exact Mass662.38
IUPAC Nametert-butyl-[(2R,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(3,4-dimethoxyphenyl)methoxy]-2-methylhex-5-enoxy]-diphenylsilane
SMILESC=C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OCc1ccc(OC)c(OC)c1)[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C39H58O5Si2/c1-13-32(29-43-45(11,12)38(3,4)5)37(42-28-31-24-25-35(40-9)36(26-31)41-10)30(2)27-44-46(39(6,7)8,33-20-16-14-17-21-33)34-22-18-15-19-23-34/h13-26,30,32,37H,1,27-29H2,2-12H3/t30-,32+,37+/m1/s1
InChIKeyMTGZPMWKRBLXSJ-IDOZNTNQSA-N
XLogP8.63
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.06
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (E,4S,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(3,4-dimethoxyphenyl)methoxy]-4,6-dimethylhept-2-enoate
CID 102507183
tert-butyl-[(2S,3S,4S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylhex-5-enoxy]-dimethylsilane
CID 67148866
tert-butyl-[(2S,3R,4R)-3-(methoxymethoxy)-2,4-dimethylhex-5-enoxy]-diphenylsilane
CID 132549370
tert-butyl-[(3R,4R,5R,6R)-6-[(3,4-dimethoxyphenyl)methoxy]-3,5-dimethylhept-1-en-4-yl]oxy-dimethylsilane
CID 11811908
(2S,3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyl-3-phenylmethoxypentanal
CID 14394625
(3R,4R,5S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-3,5,7-trimethyloct-1-en-4-ol
CID 101106261
5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxyphenol
CID 11269381
(2S,3S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-4-methylpentane-1,3-diol
CID 101039116
(Z,2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-2,5-dimethylhex-4-en-3-ol
CID 11598732
[(2R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylpent-4-enyl] methanesulfonate
CID 145359387
tert-butyl-[(2S,3S,4R,5S,6S)-2-methoxy-4,6-dimethyl-3,5,7-tris(phenylmethoxy)heptoxy]-diphenylsilane
CID 11556737
(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpentan-1-ol
CID 23248208

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(3,4-dimethoxyphenyl)methoxy]-2-methylhex-5-enoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[(2R,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(3,4-dimethoxyphenyl)methoxy]-2-methylhex-5-enoxy]-diphenylsilane (CID 101039117) is tert-butyl-[(2R,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(3,4-dimethoxyphenyl)methoxy]-2-methylhex-5-enoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[(2R,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(3,4-dimethoxyphenyl)methoxy]-2-methylhex-5-enoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[(2R,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(3,4-dimethoxyphenyl)methoxy]-2-methylhex-5-enoxy]-diphenylsilane is C=C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OCc1ccc(OC)c(OC)c1)[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2R,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(3,4-dimethoxyphenyl)methoxy]-2-methylhex-5-enoxy]-diphenylsilane?
The InChIKey is MTGZPMWKRBLXSJ-IDOZNTNQSA-N. The full InChI is InChI=1S/C39H58O5Si2/c1-13-32(29-43-45(11,12)38(3,4)5)37(42-28-31-24-25-35(40-9)36(26-31)41-10)30(2)27-44-46(39(6,7)8,33-20-16-14-17-21-33)34-22-18-15-19-23-34/h13-26,30,32,37H,1,27-29H2,2-12H3/t30-,32+,37+/m1/s1.
What are the key properties of tert-butyl-[(2R,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(3,4-dimethoxyphenyl)methoxy]-2-methylhex-5-enoxy]-diphenylsilane?
tert-butyl-[(2R,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(3,4-dimethoxyphenyl)methoxy]-2-methylhex-5-enoxy]-diphenylsilane has a molecular weight of 663.06 g/mol, XLogP of 8.63, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(3,4-dimethoxyphenyl)methoxy]-2-methylhex-5-enoxy]-diphenylsilane is sourced from PubChem (CID 101039117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).