tert-butyl-[(4S)-5-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]-1,3-dithian-2-yl]-4-phenylmethoxypentoxy]-dimethylsilane

C33H60O3S2Si2 — CID 59051918

IUPACtert-butyl-[(4S)-5-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]-1,3-dithian-2-yl]-4-phenylmethoxypentoxy]-dimethylsilane
SMILESC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C1(C[C@H](CCCO[Si](C)(C)C(C)(C)C)OCc2ccccc2)SCCCS1
InChIInChI=1S/C33H60O3S2Si2/c1-13-30(36-40(11,12)32(6,7)8)27(2)33(37-23-18-24-38-33)25-29(34-26-28-19-15-14-16-20-28)21-17-22-35-39(9,10)31(3,4)5/h13-16,19-20,27,29-30H,1,17-18,21-26H2,2-12H3/t27-,29+,30+/m1/s1
InChIKeyQPGSSXOYNWWSMP-GGCFSWKVSA-N
MW625.15 g/mol
LogP10.54
Rot. Bonds15

About tert-butyl-[(4S)-5-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]-1,3-dithian-2-yl]-4-phenylmethoxypentoxy]-dimethylsilane

tert-butyl-[(4S)-5-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]-1,3-dithian-2-yl]-4-phenylmethoxypentoxy]-dimethylsilane (PubChem CID 59051918) has the molecular formula C33H60O3S2Si2 and a molecular weight of 625.15 g/mol. Its IUPAC name is tert-butyl-[(4S)-5-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]-1,3-dithian-2-yl]-4-phenylmethoxypentoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(4S)-5-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]-1,3-dithian-2-yl]-4-phenylmethoxypentoxy]-dimethylsilane
PubChem CID59051918
Molecular FormulaC33H60O3S2Si2
Molecular Weight625.15 g/mol
Exact Mass624.35
IUPAC Nametert-butyl-[(4S)-5-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]-1,3-dithian-2-yl]-4-phenylmethoxypentoxy]-dimethylsilane
SMILESC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C1(C[C@H](CCCO[Si](C)(C)C(C)(C)C)OCc2ccccc2)SCCCS1
InChIInChI=1S/C33H60O3S2Si2/c1-13-30(36-40(11,12)32(6,7)8)27(2)33(37-23-18-24-38-33)25-29(34-26-28-19-15-14-16-20-28)21-17-22-35-39(9,10)31(3,4)5/h13-16,19-20,27,29-30H,1,17-18,21-26H2,2-12H3/t27-,29+,30+/m1/s1
InChIKeyQPGSSXOYNWWSMP-GGCFSWKVSA-N
XLogP10.54
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.15
LogP ≤ 510.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-[(2S,4S)-2,4-dimethyloctyl]-2-[[(3R,4R)-4-phenylmethoxythiolan-3-yl]methyl]-1,3-dithiane
CID 11213502
(2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-5-trimethylsilylpent-4-yn-2-ol
CID 135010399
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
(2S,4S)-1,5-bis[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]pentane-2,4-diol
CID 10898251
tert-butyl-[(2S)-1-(1,3-dithian-2-yl)-2-methyl-3-[(4S)-2-phenyl-1,3-dioxan-4-yl]propan-2-yl]oxy-dimethylsilane
CID 10917661
tert-butyl-[(3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-4-methylpentan-3-yl]oxy-dimethylsilane
CID 11018085
(2S,4R)-1-[2-[(2S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methylideneoctan-2-ol
CID 11491353
[(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-6,10-dithiaspiro[4.5]decan-4-yl]methanol
CID 11503094
(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-6-phenylmethoxyhexan-2-ol
CID 11813902
tert-butyl-[(2R,5S)-6-(1,3-dithian-2-yl)-2-methyl-5-phenylmethoxyhexoxy]-diphenylsilane
CID 15700105
(2R,6E,10R,13RS,14R)-13-Benzyloxy-1,16-bis-(tert-butyldimethylsilyloxy)-2,6,10,14-tetramethyl-6-hexadecene
CID 23727934
(1S)-2-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-1,3-dithian-2-yl]-1-phenylethanol
CID 25135555

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(4S)-5-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]-1,3-dithian-2-yl]-4-phenylmethoxypentoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(4S)-5-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]-1,3-dithian-2-yl]-4-phenylmethoxypentoxy]-dimethylsilane (CID 59051918) is tert-butyl-[(4S)-5-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]-1,3-dithian-2-yl]-4-phenylmethoxypentoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(4S)-5-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]-1,3-dithian-2-yl]-4-phenylmethoxypentoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(4S)-5-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]-1,3-dithian-2-yl]-4-phenylmethoxypentoxy]-dimethylsilane is C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C1(C[C@H](CCCO[Si](C)(C)C(C)(C)C)OCc2ccccc2)SCCCS1.
What is the InChIKey of tert-butyl-[(4S)-5-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]-1,3-dithian-2-yl]-4-phenylmethoxypentoxy]-dimethylsilane?
The InChIKey is QPGSSXOYNWWSMP-GGCFSWKVSA-N. The full InChI is InChI=1S/C33H60O3S2Si2/c1-13-30(36-40(11,12)32(6,7)8)27(2)33(37-23-18-24-38-33)25-29(34-26-28-19-15-14-16-20-28)21-17-22-35-39(9,10)31(3,4)5/h13-16,19-20,27,29-30H,1,17-18,21-26H2,2-12H3/t27-,29+,30+/m1/s1.
What are the key properties of tert-butyl-[(4S)-5-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]-1,3-dithian-2-yl]-4-phenylmethoxypentoxy]-dimethylsilane?
tert-butyl-[(4S)-5-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]-1,3-dithian-2-yl]-4-phenylmethoxypentoxy]-dimethylsilane has a molecular weight of 625.15 g/mol, XLogP of 10.54, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(4S)-5-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]-1,3-dithian-2-yl]-4-phenylmethoxypentoxy]-dimethylsilane is sourced from PubChem (CID 59051918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).