tert-butyl-[(1S,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-(1,3-dithian-2-yl)ethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-2-methylhexoxy]-dimethylsilane

C34H64O5S2Si2 — CID 11169848

IUPACtert-butyl-[(1S,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-(1,3-dithian-2-yl)ethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-2-methylhexoxy]-dimethylsilane
SMILESCOC[C@@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C1SCCCS1)OCc1ccc(OC)cc1
InChIInChI=1S/C34H64O5S2Si2/c1-25(31(39-43(13,14)34(6,7)8)26(2)32-40-20-15-21-41-32)30(38-42(11,12)33(3,4)5)22-29(24-35-9)37-23-27-16-18-28(36-10)19-17-27/h16-19,25-26,29-32H,15,20-24H2,1-14H3/t25-,26+,29+,30+,31-/m0/s1
InChIKeyCEEWWTKWCUNGML-WAKBFPNISA-N
MW673.19 g/mol
LogP9.87
Rot. Bonds16

About tert-butyl-[(1S,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-(1,3-dithian-2-yl)ethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-2-methylhexoxy]-dimethylsilane

tert-butyl-[(1S,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-(1,3-dithian-2-yl)ethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-2-methylhexoxy]-dimethylsilane (PubChem CID 11169848) has the molecular formula C34H64O5S2Si2 and a molecular weight of 673.19 g/mol. Its IUPAC name is tert-butyl-[(1S,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-(1,3-dithian-2-yl)ethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-2-methylhexoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1S,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-(1,3-dithian-2-yl)ethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-2-methylhexoxy]-dimethylsilane
PubChem CID11169848
Molecular FormulaC34H64O5S2Si2
Molecular Weight673.19 g/mol
Exact Mass672.37
IUPAC Nametert-butyl-[(1S,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-(1,3-dithian-2-yl)ethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-2-methylhexoxy]-dimethylsilane
SMILESCOC[C@@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C1SCCCS1)OCc1ccc(OC)cc1
InChIInChI=1S/C34H64O5S2Si2/c1-25(31(39-43(13,14)34(6,7)8)26(2)32-40-20-15-21-41-32)30(38-42(11,12)33(3,4)5)22-29(24-35-9)37-23-27-16-18-28(36-10)19-17-27/h16-19,25-26,29-32H,15,20-24H2,1-14H3/t25-,26+,29+,30+,31-/m0/s1
InChIKeyCEEWWTKWCUNGML-WAKBFPNISA-N
XLogP9.87
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.19
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,5R,6S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]thiane
CID 68237438
(6S,8R,10R)-6-[(2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl]-10-[(2S,4R)-2-(methoxymethoxy)-4-(2-methyl-1,3-dithiolan-2-yl)pentyl]-8-(4-methoxyphenyl)-7,9-dioxa-1,4-dithiaspiro[4.5]decane
CID 10508690
[(1R,2R,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenyl-2-tri(propan-2-yl)silyloxyhept-6-enoxy]-tri(propan-2-yl)silane
CID 10842160
(2S)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]-1,3-dithian-2-yl]-4-[(3,4-dimethoxyphenyl)methoxy]butan-2-ol
CID 10908404
[(2R,3R)-1-[(2S)-6-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-3,4-dihydro-2H-pyran-2-yl]-3-[(4-methoxyphenyl)methoxy]butan-2-yl]oxy-tert-butyl-dimethylsilane
CID 11082575
tert-butyl-[[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-3-[(2S)-2-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]butyl]-3,4-dihydro-2H-pyran-6-yl]-3-methylbut-1-enyl]oxan-2-yl]methoxy]-dimethylsilane
CID 11125732
tert-butyl-[2-[(2S,6R)-2-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-5-(trimethylsilylmethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxy]-dimethylsilane
CID 11156672
2-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-1,3-dithiane
CID 11186055
tert-butyl-[(1R)-1-[(2S,3R,5R)-3-[dimethyl(phenyl)silyl]-5-[[2-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-1,3-dithian-2-yl]methyl]oxolan-2-yl]-3-triethylsilylprop-2-ynoxy]-dimethylsilane
CID 11205116
2-[(2E,6E)-8-[(4-methoxyphenyl)methoxy]-6-methylocta-2,6-dien-2-yl]-2-methyl-1,3-dithiane
CID 11292286
(2S)-1-[2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-3-[(4-methoxyphenyl)methoxy]propan-2-ol
CID 11352246
tert-butyl-[(2R)-1-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]propyl]-1,3-dithian-2-yl]-3-[(4-methoxyphenyl)methoxy]propan-2-yl]oxy-dimethylsilane
CID 11422757

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-(1,3-dithian-2-yl)ethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-2-methylhexoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(1S,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-(1,3-dithian-2-yl)ethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-2-methylhexoxy]-dimethylsilane (CID 11169848) is tert-butyl-[(1S,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-(1,3-dithian-2-yl)ethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-2-methylhexoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1S,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-(1,3-dithian-2-yl)ethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-2-methylhexoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(1S,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-(1,3-dithian-2-yl)ethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-2-methylhexoxy]-dimethylsilane is COC[C@@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C1SCCCS1)OCc1ccc(OC)cc1.
What is the InChIKey of tert-butyl-[(1S,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-(1,3-dithian-2-yl)ethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-2-methylhexoxy]-dimethylsilane?
The InChIKey is CEEWWTKWCUNGML-WAKBFPNISA-N. The full InChI is InChI=1S/C34H64O5S2Si2/c1-25(31(39-43(13,14)34(6,7)8)26(2)32-40-20-15-21-41-32)30(38-42(11,12)33(3,4)5)22-29(24-35-9)37-23-27-16-18-28(36-10)19-17-27/h16-19,25-26,29-32H,15,20-24H2,1-14H3/t25-,26+,29+,30+,31-/m0/s1.
What are the key properties of tert-butyl-[(1S,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-(1,3-dithian-2-yl)ethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-2-methylhexoxy]-dimethylsilane?
tert-butyl-[(1S,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-(1,3-dithian-2-yl)ethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-2-methylhexoxy]-dimethylsilane has a molecular weight of 673.19 g/mol, XLogP of 9.87, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-(1,3-dithian-2-yl)ethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-2-methylhexoxy]-dimethylsilane is sourced from PubChem (CID 11169848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).