tert-butyl-diphenyl-[[(2S,3R,6S)-6-phenylmethoxy-2-(2-trimethylsilylethynyl)-2,3,6,7-tetrahydrooxepin-3-yl]oxy]silane

C34H42O3Si2 — CID 10907791

IUPACtert-butyl-diphenyl-[[(2S,3R,6S)-6-phenylmethoxy-2-(2-trimethylsilylethynyl)-2,3,6,7-tetrahydrooxepin-3-yl]oxy]silane
SMILESCC(C)(C)[Si](O[C@@H]1C=C[C@H](OCc2ccccc2)CO[C@H]1C#C[Si](C)(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H42O3Si2/c1-34(2,3)39(30-18-12-8-13-19-30,31-20-14-9-15-21-31)37-33-23-22-29(35-26-28-16-10-7-11-17-28)27-36-32(33)24-25-38(4,5)6/h7-23,29,32-33H,26-27H2,1-6H3/t29-,32-,33+/m0/s1
InChIKeyZBCOQHPDRTVNPI-QPWONNCLSA-N
MW554.88 g/mol
LogP6.35
Rot. Bonds7

About tert-butyl-diphenyl-[[(2S,3R,6S)-6-phenylmethoxy-2-(2-trimethylsilylethynyl)-2,3,6,7-tetrahydrooxepin-3-yl]oxy]silane

tert-butyl-diphenyl-[[(2S,3R,6S)-6-phenylmethoxy-2-(2-trimethylsilylethynyl)-2,3,6,7-tetrahydrooxepin-3-yl]oxy]silane (PubChem CID 10907791) has the molecular formula C34H42O3Si2 and a molecular weight of 554.88 g/mol. Its IUPAC name is tert-butyl-diphenyl-[[(2S,3R,6S)-6-phenylmethoxy-2-(2-trimethylsilylethynyl)-2,3,6,7-tetrahydrooxepin-3-yl]oxy]silane.

Molecular Properties

Compound Nametert-butyl-diphenyl-[[(2S,3R,6S)-6-phenylmethoxy-2-(2-trimethylsilylethynyl)-2,3,6,7-tetrahydrooxepin-3-yl]oxy]silane
PubChem CID10907791
Molecular FormulaC34H42O3Si2
Molecular Weight554.88 g/mol
Exact Mass554.27
IUPAC Nametert-butyl-diphenyl-[[(2S,3R,6S)-6-phenylmethoxy-2-(2-trimethylsilylethynyl)-2,3,6,7-tetrahydrooxepin-3-yl]oxy]silane
SMILESCC(C)(C)[Si](O[C@@H]1C=C[C@H](OCc2ccccc2)CO[C@H]1C#C[Si](C)(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H42O3Si2/c1-34(2,3)39(30-18-12-8-13-19-30,31-20-14-9-15-21-31)37-33-23-22-29(35-26-28-16-10-7-11-17-28)27-36-32(33)24-25-38(4,5)6/h7-23,29,32-33H,26-27H2,1-6H3/t29-,32-,33+/m0/s1
InChIKeyZBCOQHPDRTVNPI-QPWONNCLSA-N
XLogP6.35
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.88
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-diphenyl-[[(2R,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(2-trimethylsilylethynyl)oxan-2-yl]methoxy]silane
CID 11592982
[(2R,3R,6S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 11730884
tert-butyl-diphenyl-[[(2R)-3-(2-trimethylsilylethynyl)oxiran-2-yl]methoxy]silane
CID 166437595
(3R,3aS,4R,6aR)-4-[tert-butyl(diphenyl)silyl]oxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-ol;[(3R,3aS,4R,6aR)-3-phenylmethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxy-tert-butyl-diphenylsilane
CID 160925208
tert-butyl-diphenyl-[3-[(2R,3R)-3-(2-trimethylsilylethynyl)oxiran-2-yl]propoxy]silane
CID 23240933
(4-phenylmethoxycyclopent-2-en-1-yl)oxymethylbenzene
CID 14593673
(1R,4R)-4-[tert-butyl(diphenyl)silyl]oxycyclopent-2-en-1-ol
CID 11739262
tert-butyl-diphenyl-[[(4R,5R)-2-phenyl-5-phenylmethoxy-1,3-dioxan-4-yl]methoxy]silane
CID 142503970
(3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
CID 171122175
(3R,6R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-ol
CID 164669991
tert-butyl-diphenyl-[[(2R,3S,5R)-5-phenyl-3-phenylmethoxyoxolan-2-yl]methoxy]silane
CID 102482306
tert-butyl-diphenyl-[[(1S,4R,7R)-7-phenylmethoxy-2-oxabicyclo[2.2.1]hept-5-en-1-yl]methoxy]silane
CID 59638511

Frequently Asked Questions

What is the IUPAC name of tert-butyl-diphenyl-[[(2S,3R,6S)-6-phenylmethoxy-2-(2-trimethylsilylethynyl)-2,3,6,7-tetrahydrooxepin-3-yl]oxy]silane?
The IUPAC name of tert-butyl-diphenyl-[[(2S,3R,6S)-6-phenylmethoxy-2-(2-trimethylsilylethynyl)-2,3,6,7-tetrahydrooxepin-3-yl]oxy]silane (CID 10907791) is tert-butyl-diphenyl-[[(2S,3R,6S)-6-phenylmethoxy-2-(2-trimethylsilylethynyl)-2,3,6,7-tetrahydrooxepin-3-yl]oxy]silane.
What is the SMILES notation for tert-butyl-diphenyl-[[(2S,3R,6S)-6-phenylmethoxy-2-(2-trimethylsilylethynyl)-2,3,6,7-tetrahydrooxepin-3-yl]oxy]silane?
The canonical SMILES for tert-butyl-diphenyl-[[(2S,3R,6S)-6-phenylmethoxy-2-(2-trimethylsilylethynyl)-2,3,6,7-tetrahydrooxepin-3-yl]oxy]silane is CC(C)(C)[Si](O[C@@H]1C=C[C@H](OCc2ccccc2)CO[C@H]1C#C[Si](C)(C)C)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl-diphenyl-[[(2S,3R,6S)-6-phenylmethoxy-2-(2-trimethylsilylethynyl)-2,3,6,7-tetrahydrooxepin-3-yl]oxy]silane?
The InChIKey is ZBCOQHPDRTVNPI-QPWONNCLSA-N. The full InChI is InChI=1S/C34H42O3Si2/c1-34(2,3)39(30-18-12-8-13-19-30,31-20-14-9-15-21-31)37-33-23-22-29(35-26-28-16-10-7-11-17-28)27-36-32(33)24-25-38(4,5)6/h7-23,29,32-33H,26-27H2,1-6H3/t29-,32-,33+/m0/s1.
What are the key properties of tert-butyl-diphenyl-[[(2S,3R,6S)-6-phenylmethoxy-2-(2-trimethylsilylethynyl)-2,3,6,7-tetrahydrooxepin-3-yl]oxy]silane?
tert-butyl-diphenyl-[[(2S,3R,6S)-6-phenylmethoxy-2-(2-trimethylsilylethynyl)-2,3,6,7-tetrahydrooxepin-3-yl]oxy]silane has a molecular weight of 554.88 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-diphenyl-[[(2S,3R,6S)-6-phenylmethoxy-2-(2-trimethylsilylethynyl)-2,3,6,7-tetrahydrooxepin-3-yl]oxy]silane is sourced from PubChem (CID 10907791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).