tert-butyl-diphenyl-[(1R,3E,6Z,8R)-1-(3-phenyloxiran-2-yl)-8-(2-trimethylsilylethoxymethoxy)nona-3,6-dienoxy]silane

C39H54O4Si2 — CID 66560084

IUPACtert-butyl-diphenyl-[(1R,3E,6Z,8R)-1-(3-phenyloxiran-2-yl)-8-(2-trimethylsilylethoxymethoxy)nona-3,6-dienoxy]silane
SMILESC[C@H](/C=C\C/C=C/C[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C1OC1c1ccccc1)OCOCC[Si](C)(C)C
InChIInChI=1S/C39H54O4Si2/c1-32(41-31-40-29-30-44(5,6)7)21-13-8-9-20-28-36(38-37(42-38)33-22-14-10-15-23-33)43-45(39(2,3)4,34-24-16-11-17-25-34)35-26-18-12-19-27-35/h9-27,32,36-38H,8,28-31H2,1-7H3/b20-9+,21-13-/t32-,36-,37?,38?/m1/s1
InChIKeyZQIPHXPETFSITI-LPSIASMMSA-N
MW643.03 g/mol
LogP8.68
Rot. Bonds17

About tert-butyl-diphenyl-[(1R,3E,6Z,8R)-1-(3-phenyloxiran-2-yl)-8-(2-trimethylsilylethoxymethoxy)nona-3,6-dienoxy]silane

tert-butyl-diphenyl-[(1R,3E,6Z,8R)-1-(3-phenyloxiran-2-yl)-8-(2-trimethylsilylethoxymethoxy)nona-3,6-dienoxy]silane (PubChem CID 66560084) has the molecular formula C39H54O4Si2 and a molecular weight of 643.03 g/mol. Its IUPAC name is tert-butyl-diphenyl-[(1R,3E,6Z,8R)-1-(3-phenyloxiran-2-yl)-8-(2-trimethylsilylethoxymethoxy)nona-3,6-dienoxy]silane.

Molecular Properties

Compound Nametert-butyl-diphenyl-[(1R,3E,6Z,8R)-1-(3-phenyloxiran-2-yl)-8-(2-trimethylsilylethoxymethoxy)nona-3,6-dienoxy]silane
PubChem CID66560084
Molecular FormulaC39H54O4Si2
Molecular Weight643.03 g/mol
Exact Mass642.36
IUPAC Nametert-butyl-diphenyl-[(1R,3E,6Z,8R)-1-(3-phenyloxiran-2-yl)-8-(2-trimethylsilylethoxymethoxy)nona-3,6-dienoxy]silane
SMILESC[C@H](/C=C\C/C=C/C[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C1OC1c1ccccc1)OCOCC[Si](C)(C)C
InChIInChI=1S/C39H54O4Si2/c1-32(41-31-40-29-30-44(5,6)7)21-13-8-9-20-28-36(38-37(42-38)33-22-14-10-15-23-33)43-45(39(2,3)4,34-24-16-11-17-25-34)35-26-18-12-19-27-35/h9-27,32,36-38H,8,28-31H2,1-7H3/b20-9+,21-13-/t32-,36-,37?,38?/m1/s1
InChIKeyZQIPHXPETFSITI-LPSIASMMSA-N
XLogP8.68
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.03
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(4R,5R)-5-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-(2-trimethylsilylethoxymethoxy)but-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 11671518
[(2S,4R)-4-[(E,1R)-1-[tert-butyl(diphenyl)silyl]oxyhex-3-enyl]oxetan-2-yl]methanol
CID 71484241
2-[[(E,2R,3R,5R)-7-bromo-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-9-[tert-butyl(diphenyl)silyl]oxynon-7-en-3-yl]oxymethoxy]ethyl-trimethylsilane
CID 101395991
tert-butyl-diphenyl-[(2S)-2-[(2R,3S)-3-[(1R)-1-trimethylsilyloxybut-3-enyl]oxiran-2-yl]propoxy]silane
CID 177480214
(3S,7R)-3-ethenyl-2-phenylmethoxy-7-(2-trimethylsilylethoxymethoxy)oct-5-enoate
CID 57372725
N-[(Z,6S)-6-[tert-butyl(diphenyl)silyl]oxyhept-4-enyl]hydroxylamine
CID 100983675
tert-butyl-[(2Z,7Z)-nona-2,7-dien-5-yl]oxy-diphenylsilane
CID 58139640
(3R)-3-[tert-butyl(diphenyl)silyl]oxybutanal
CID 10936306
[(Z,4S)-4-[tert-butyl(diphenyl)silyl]oxypent-2-enyl] methyl carbonate
CID 101376664
(E)-7-[tert-butyl(diphenyl)silyl]oxyoct-5-enoic acid
CID 23117699
tert-butyl-dimethyl-[(S)-phenyl-[(2R,3S)-3-phenyloxiran-2-yl]methoxy]silane
CID 11078347
[(E)-7-[tert-butyl(diphenyl)silyl]oxyoct-5-enyl] acetate
CID 58918269

Frequently Asked Questions

What is the IUPAC name of tert-butyl-diphenyl-[(1R,3E,6Z,8R)-1-(3-phenyloxiran-2-yl)-8-(2-trimethylsilylethoxymethoxy)nona-3,6-dienoxy]silane?
The IUPAC name of tert-butyl-diphenyl-[(1R,3E,6Z,8R)-1-(3-phenyloxiran-2-yl)-8-(2-trimethylsilylethoxymethoxy)nona-3,6-dienoxy]silane (CID 66560084) is tert-butyl-diphenyl-[(1R,3E,6Z,8R)-1-(3-phenyloxiran-2-yl)-8-(2-trimethylsilylethoxymethoxy)nona-3,6-dienoxy]silane.
What is the SMILES notation for tert-butyl-diphenyl-[(1R,3E,6Z,8R)-1-(3-phenyloxiran-2-yl)-8-(2-trimethylsilylethoxymethoxy)nona-3,6-dienoxy]silane?
The canonical SMILES for tert-butyl-diphenyl-[(1R,3E,6Z,8R)-1-(3-phenyloxiran-2-yl)-8-(2-trimethylsilylethoxymethoxy)nona-3,6-dienoxy]silane is C[C@H](/C=C\C/C=C/C[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C1OC1c1ccccc1)OCOCC[Si](C)(C)C.
What is the InChIKey of tert-butyl-diphenyl-[(1R,3E,6Z,8R)-1-(3-phenyloxiran-2-yl)-8-(2-trimethylsilylethoxymethoxy)nona-3,6-dienoxy]silane?
The InChIKey is ZQIPHXPETFSITI-LPSIASMMSA-N. The full InChI is InChI=1S/C39H54O4Si2/c1-32(41-31-40-29-30-44(5,6)7)21-13-8-9-20-28-36(38-37(42-38)33-22-14-10-15-23-33)43-45(39(2,3)4,34-24-16-11-17-25-34)35-26-18-12-19-27-35/h9-27,32,36-38H,8,28-31H2,1-7H3/b20-9+,21-13-/t32-,36-,37?,38?/m1/s1.
What are the key properties of tert-butyl-diphenyl-[(1R,3E,6Z,8R)-1-(3-phenyloxiran-2-yl)-8-(2-trimethylsilylethoxymethoxy)nona-3,6-dienoxy]silane?
tert-butyl-diphenyl-[(1R,3E,6Z,8R)-1-(3-phenyloxiran-2-yl)-8-(2-trimethylsilylethoxymethoxy)nona-3,6-dienoxy]silane has a molecular weight of 643.03 g/mol, XLogP of 8.68, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-diphenyl-[(1R,3E,6Z,8R)-1-(3-phenyloxiran-2-yl)-8-(2-trimethylsilylethoxymethoxy)nona-3,6-dienoxy]silane is sourced from PubChem (CID 66560084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).