tert-butyl-[(E,4R,5R)-5-methyl-1-[(1S,2S)-1-oxo-1,3-dithian-2-yl]-8-phenyloct-7-en-4-yl]oxy-diphenylsilane

C35H46O2S2Si — CID 11157619

IUPACtert-butyl-[(E,4R,5R)-5-methyl-1-[(1S,2S)-1-oxo-1,3-dithian-2-yl]-8-phenyloct-7-en-4-yl]oxy-diphenylsilane
SMILESC[C@H](C/C=C/c1ccccc1)[C@@H](CCC[C@H]1SCCC[S@@]1=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C35H46O2S2Si/c1-29(17-14-20-30-18-8-5-9-19-30)33(25-15-26-34-38-27-16-28-39(34)36)37-40(35(2,3)4,31-21-10-6-11-22-31)32-23-12-7-13-24-32/h5-14,18-24,29,33-34H,15-17,25-28H2,1-4H3/b20-14+/t29-,33-,34+,39+/m1/s1
InChIKeySBPDLCWBMMLWPO-KRYKNWQMSA-N
MW590.97 g/mol
LogP8.05
Rot. Bonds12

About tert-butyl-[(E,4R,5R)-5-methyl-1-[(1S,2S)-1-oxo-1,3-dithian-2-yl]-8-phenyloct-7-en-4-yl]oxy-diphenylsilane

tert-butyl-[(E,4R,5R)-5-methyl-1-[(1S,2S)-1-oxo-1,3-dithian-2-yl]-8-phenyloct-7-en-4-yl]oxy-diphenylsilane (PubChem CID 11157619) has the molecular formula C35H46O2S2Si and a molecular weight of 590.97 g/mol. Its IUPAC name is tert-butyl-[(E,4R,5R)-5-methyl-1-[(1S,2S)-1-oxo-1,3-dithian-2-yl]-8-phenyloct-7-en-4-yl]oxy-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(E,4R,5R)-5-methyl-1-[(1S,2S)-1-oxo-1,3-dithian-2-yl]-8-phenyloct-7-en-4-yl]oxy-diphenylsilane
PubChem CID11157619
Molecular FormulaC35H46O2S2Si
Molecular Weight590.97 g/mol
Exact Mass590.27
IUPAC Nametert-butyl-[(E,4R,5R)-5-methyl-1-[(1S,2S)-1-oxo-1,3-dithian-2-yl]-8-phenyloct-7-en-4-yl]oxy-diphenylsilane
SMILESC[C@H](C/C=C/c1ccccc1)[C@@H](CCC[C@H]1SCCC[S@@]1=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C35H46O2S2Si/c1-29(17-14-20-30-18-8-5-9-19-30)33(25-15-26-34-38-27-16-28-39(34)36)37-40(35(2,3)4,31-21-10-6-11-22-31)32-23-12-7-13-24-32/h5-14,18-24,29,33-34H,15-17,25-28H2,1-4H3/b20-14+/t29-,33-,34+,39+/m1/s1
InChIKeySBPDLCWBMMLWPO-KRYKNWQMSA-N
XLogP8.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.97
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl-[(E,4R,5R)-5-methyl-1-[(1S,2S)-1-oxo-1,3-dithian-2-yl]-8-phenyloct-7-en-4-yl]oxy-diphenylsilane with MolForge

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Related Compounds

(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-8-phenylmethoxyoctanal
CID 11168008
(3R)-3-[tert-butyl(diphenyl)silyl]oxyoctan-2-ol
CID 58876341
(3R)-3-[tert-butyl(diphenyl)silyl]oxybutanal
CID 10936306
(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexanal
CID 24755231
(3R,4R)-6-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-triethylsilyloxyhexanal
CID 11179531
(3S)-3-[tert-butyl(diphenyl)silyl]oxypentane-1,4-diol
CID 15409689
(E,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-6-phenylhex-5-en-3-ol
CID 10026512
tert-butyl-[(2R)-hexan-2-yl]oxy-diphenylsilane
CID 134846417
tert-butyl-[(2Z,7Z)-nona-2,7-dien-5-yl]oxy-diphenylsilane
CID 58139640
tert-butyl-[(E)-1,3-diphenylprop-2-enoxy]-diphenylsilane
CID 135009658
tert-butyl-[(2S)-5-iodopentan-2-yl]oxy-diphenylsilane
CID 122389486
(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpent-4-en-1-ol
CID 175160919

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E,4R,5R)-5-methyl-1-[(1S,2S)-1-oxo-1,3-dithian-2-yl]-8-phenyloct-7-en-4-yl]oxy-diphenylsilane?
The IUPAC name of tert-butyl-[(E,4R,5R)-5-methyl-1-[(1S,2S)-1-oxo-1,3-dithian-2-yl]-8-phenyloct-7-en-4-yl]oxy-diphenylsilane (CID 11157619) is tert-butyl-[(E,4R,5R)-5-methyl-1-[(1S,2S)-1-oxo-1,3-dithian-2-yl]-8-phenyloct-7-en-4-yl]oxy-diphenylsilane.
What is the SMILES notation for tert-butyl-[(E,4R,5R)-5-methyl-1-[(1S,2S)-1-oxo-1,3-dithian-2-yl]-8-phenyloct-7-en-4-yl]oxy-diphenylsilane?
The canonical SMILES for tert-butyl-[(E,4R,5R)-5-methyl-1-[(1S,2S)-1-oxo-1,3-dithian-2-yl]-8-phenyloct-7-en-4-yl]oxy-diphenylsilane is C[C@H](C/C=C/c1ccccc1)[C@@H](CCC[C@H]1SCCC[S@@]1=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl-[(E,4R,5R)-5-methyl-1-[(1S,2S)-1-oxo-1,3-dithian-2-yl]-8-phenyloct-7-en-4-yl]oxy-diphenylsilane?
The InChIKey is SBPDLCWBMMLWPO-KRYKNWQMSA-N. The full InChI is InChI=1S/C35H46O2S2Si/c1-29(17-14-20-30-18-8-5-9-19-30)33(25-15-26-34-38-27-16-28-39(34)36)37-40(35(2,3)4,31-21-10-6-11-22-31)32-23-12-7-13-24-32/h5-14,18-24,29,33-34H,15-17,25-28H2,1-4H3/b20-14+/t29-,33-,34+,39+/m1/s1.
What are the key properties of tert-butyl-[(E,4R,5R)-5-methyl-1-[(1S,2S)-1-oxo-1,3-dithian-2-yl]-8-phenyloct-7-en-4-yl]oxy-diphenylsilane?
tert-butyl-[(E,4R,5R)-5-methyl-1-[(1S,2S)-1-oxo-1,3-dithian-2-yl]-8-phenyloct-7-en-4-yl]oxy-diphenylsilane has a molecular weight of 590.97 g/mol, XLogP of 8.05, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E,4R,5R)-5-methyl-1-[(1S,2S)-1-oxo-1,3-dithian-2-yl]-8-phenyloct-7-en-4-yl]oxy-diphenylsilane is sourced from PubChem (CID 11157619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).