tert-butyl-[[(1S,2S,3Z)-3-[(4Z)-4-[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-ethoxyethoxy)-3-methylcyclohexylidene]butylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy]-dimethylsilane

C40H78O6Si2 — CID 10462516

IUPACtert-butyl-[[(1S,2S,3Z)-3-[(4Z)-4-[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-ethoxyethoxy)-3-methylcyclohexylidene]butylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy]-dimethylsilane
SMILESCCOC(C)O[C@@H]1/C(=C\CC/C=C2/CCC[C@@](C)(CO[Si](C)(C)C(C)(C)C)[C@H]2OC(C)OCC)CCC[C@]1(C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H78O6Si2/c1-17-41-31(3)45-35-33(25-21-27-39(35,11)29-43-47(13,14)37(5,6)7)23-19-20-24-34-26-22-28-40(12,36(34)46-32(4)42-18-2)30-44-48(15,16)38(8,9)10/h23-24,31-32,35-36H,17-22,25-30H2,1-16H3/b33-23-,34-24-/t31?,32?,35-,36+,39-,40+
InChIKeyWWDJPNVNJKCSKF-JAQQSNRPSA-N
MW711.23 g/mol
LogP11.58
Rot. Bonds17

About tert-butyl-[[(1S,2S,3Z)-3-[(4Z)-4-[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-ethoxyethoxy)-3-methylcyclohexylidene]butylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy]-dimethylsilane

tert-butyl-[[(1S,2S,3Z)-3-[(4Z)-4-[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-ethoxyethoxy)-3-methylcyclohexylidene]butylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy]-dimethylsilane (PubChem CID 10462516) has the molecular formula C40H78O6Si2 and a molecular weight of 711.23 g/mol. Its IUPAC name is tert-butyl-[[(1S,2S,3Z)-3-[(4Z)-4-[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-ethoxyethoxy)-3-methylcyclohexylidene]butylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(1S,2S,3Z)-3-[(4Z)-4-[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-ethoxyethoxy)-3-methylcyclohexylidene]butylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy]-dimethylsilane
PubChem CID10462516
Molecular FormulaC40H78O6Si2
Molecular Weight711.23 g/mol
Exact Mass710.53
IUPAC Nametert-butyl-[[(1S,2S,3Z)-3-[(4Z)-4-[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-ethoxyethoxy)-3-methylcyclohexylidene]butylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy]-dimethylsilane
SMILESCCOC(C)O[C@@H]1/C(=C\CC/C=C2/CCC[C@@](C)(CO[Si](C)(C)C(C)(C)C)[C@H]2OC(C)OCC)CCC[C@]1(C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H78O6Si2/c1-17-41-31(3)45-35-33(25-21-27-39(35,11)29-43-47(13,14)37(5,6)7)23-19-20-24-34-26-22-28-40(12,36(34)46-32(4)42-18-2)30-44-48(15,16)38(8,9)10/h23-24,31-32,35-36H,17-22,25-30H2,1-16H3/b33-23-,34-24-/t31?,32?,35-,36+,39-,40+
InChIKeyWWDJPNVNJKCSKF-JAQQSNRPSA-N
XLogP11.58
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.23
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1S,2S,3Z)-3-[(4Z)-4-[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-ethoxyethoxy)-3-methylcyclohexylidene]butylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(1S,2S,3Z)-3-[(4Z)-4-[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-ethoxyethoxy)-3-methylcyclohexylidene]butylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy]-dimethylsilane (CID 10462516) is tert-butyl-[[(1S,2S,3Z)-3-[(4Z)-4-[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-ethoxyethoxy)-3-methylcyclohexylidene]butylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(1S,2S,3Z)-3-[(4Z)-4-[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-ethoxyethoxy)-3-methylcyclohexylidene]butylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(1S,2S,3Z)-3-[(4Z)-4-[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-ethoxyethoxy)-3-methylcyclohexylidene]butylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy]-dimethylsilane is CCOC(C)O[C@@H]1/C(=C\CC/C=C2/CCC[C@@](C)(CO[Si](C)(C)C(C)(C)C)[C@H]2OC(C)OCC)CCC[C@]1(C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[[(1S,2S,3Z)-3-[(4Z)-4-[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-ethoxyethoxy)-3-methylcyclohexylidene]butylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy]-dimethylsilane?
The InChIKey is WWDJPNVNJKCSKF-JAQQSNRPSA-N. The full InChI is InChI=1S/C40H78O6Si2/c1-17-41-31(3)45-35-33(25-21-27-39(35,11)29-43-47(13,14)37(5,6)7)23-19-20-24-34-26-22-28-40(12,36(34)46-32(4)42-18-2)30-44-48(15,16)38(8,9)10/h23-24,31-32,35-36H,17-22,25-30H2,1-16H3/b33-23-,34-24-/t31?,32?,35-,36+,39-,40+.
What are the key properties of tert-butyl-[[(1S,2S,3Z)-3-[(4Z)-4-[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-ethoxyethoxy)-3-methylcyclohexylidene]butylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy]-dimethylsilane?
tert-butyl-[[(1S,2S,3Z)-3-[(4Z)-4-[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-ethoxyethoxy)-3-methylcyclohexylidene]butylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy]-dimethylsilane has a molecular weight of 711.23 g/mol, XLogP of 11.58, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1S,2S,3Z)-3-[(4Z)-4-[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-ethoxyethoxy)-3-methylcyclohexylidene]butylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy]-dimethylsilane is sourced from PubChem (CID 10462516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).