tert-butyl-[(E,2R,10R,14R)-16-[tert-butyl(dimethyl)silyl]oxy-2,6,10,14-tetramethyl-13-phenylmethoxyhexadec-6-enoxy]-dimethylsilane

C39H74O3Si2 — CID 23727934

IUPACtert-butyl-[(E,2R,10R,14R)-16-[tert-butyl(dimethyl)silyl]oxy-2,6,10,14-tetramethyl-13-phenylmethoxyhexadec-6-enoxy]-dimethylsilane
SMILESC/C(=C\CC[C@@H](C)CCC(OCc1ccccc1)[C@H](C)CCO[Si](C)(C)C(C)(C)C)CCC[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H74O3Si2/c1-32(21-19-23-34(3)30-42-44(13,14)39(8,9)10)20-18-22-33(2)26-27-37(40-31-36-24-16-15-17-25-36)35(4)28-29-41-43(11,12)38(5,6)7/h15-17,20,24-25,33-35,37H,18-19,21-23,26-31H2,1-14H3/b32-20+/t33-,34-,35-,37?/m1/s1
InChIKeyJFFLCXOEQZKQHL-DWPCSDDRSA-N
MW647.19 g/mol
LogP12.59
Rot. Bonds21

About tert-butyl-[(E,2R,10R,14R)-16-[tert-butyl(dimethyl)silyl]oxy-2,6,10,14-tetramethyl-13-phenylmethoxyhexadec-6-enoxy]-dimethylsilane

tert-butyl-[(E,2R,10R,14R)-16-[tert-butyl(dimethyl)silyl]oxy-2,6,10,14-tetramethyl-13-phenylmethoxyhexadec-6-enoxy]-dimethylsilane (PubChem CID 23727934) has the molecular formula C39H74O3Si2 and a molecular weight of 647.19 g/mol. Its IUPAC name is tert-butyl-[(E,2R,10R,14R)-16-[tert-butyl(dimethyl)silyl]oxy-2,6,10,14-tetramethyl-13-phenylmethoxyhexadec-6-enoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(E,2R,10R,14R)-16-[tert-butyl(dimethyl)silyl]oxy-2,6,10,14-tetramethyl-13-phenylmethoxyhexadec-6-enoxy]-dimethylsilane
PubChem CID23727934
Molecular FormulaC39H74O3Si2
Molecular Weight647.19 g/mol
Exact Mass646.52
IUPAC Nametert-butyl-[(E,2R,10R,14R)-16-[tert-butyl(dimethyl)silyl]oxy-2,6,10,14-tetramethyl-13-phenylmethoxyhexadec-6-enoxy]-dimethylsilane
SMILESC/C(=C\CC[C@@H](C)CCC(OCc1ccccc1)[C@H](C)CCO[Si](C)(C)C(C)(C)C)CCC[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H74O3Si2/c1-32(21-19-23-34(3)30-42-44(13,14)39(8,9)10)20-18-22-33(2)26-27-37(40-31-36-24-16-15-17-25-36)35(4)28-29-41-43(11,12)38(5,6)7/h15-17,20,24-25,33-35,37H,18-19,21-23,26-31H2,1-14H3/b32-20+/t33-,34-,35-,37?/m1/s1
InChIKeyJFFLCXOEQZKQHL-DWPCSDDRSA-N
XLogP12.59
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.19
LogP ≤ 512.59
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'}

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Related Compounds

1,2-Ethanediol, phenyl, bis-TMS
CID 530367
tert-Butyl-[2-(tertbutyldimethylsilyl)oxy-1-phenylethoxy]dimethylsilane
CID 11100658
Rknomymtxrfasb-kszliroesa-
CID 10947637
Silane, (1,1-dimethylethyl)dimethyl(1-phenylethoxy)-
CID 11107369
Ethenyl-dimethyl-(1-phenylbut-3-enoxy)silane
CID 11148985
Silane, (1,1-dimethylethyl)dimethyl[(1-phenyl-3-butenyl)oxy]-
CID 11230810
3-Hexyl-2,2-dimethyl-6-phenyl-5,6-dihydrooxasiline
CID 11266223
Dimethyl-oct-1-en-2-yl-(1-phenylbut-3-enoxy)silane
CID 11370512
PhCH(CH3)OSiEt3
CID 11492405
6,7-Epoxy-3,7-dimethyloctyl benzyl ether
CID 14050793
tert-Butyldimethyl((3-phenyloxiran-2-yl)methoxy)silane
CID 15092900
1-Phenylethyl 3-methylbutyl ether
CID 22179209

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E,2R,10R,14R)-16-[tert-butyl(dimethyl)silyl]oxy-2,6,10,14-tetramethyl-13-phenylmethoxyhexadec-6-enoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(E,2R,10R,14R)-16-[tert-butyl(dimethyl)silyl]oxy-2,6,10,14-tetramethyl-13-phenylmethoxyhexadec-6-enoxy]-dimethylsilane (CID 23727934) is tert-butyl-[(E,2R,10R,14R)-16-[tert-butyl(dimethyl)silyl]oxy-2,6,10,14-tetramethyl-13-phenylmethoxyhexadec-6-enoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(E,2R,10R,14R)-16-[tert-butyl(dimethyl)silyl]oxy-2,6,10,14-tetramethyl-13-phenylmethoxyhexadec-6-enoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(E,2R,10R,14R)-16-[tert-butyl(dimethyl)silyl]oxy-2,6,10,14-tetramethyl-13-phenylmethoxyhexadec-6-enoxy]-dimethylsilane is C/C(=C\CC[C@@H](C)CCC(OCc1ccccc1)[C@H](C)CCO[Si](C)(C)C(C)(C)C)CCC[C@@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(E,2R,10R,14R)-16-[tert-butyl(dimethyl)silyl]oxy-2,6,10,14-tetramethyl-13-phenylmethoxyhexadec-6-enoxy]-dimethylsilane?
The InChIKey is JFFLCXOEQZKQHL-DWPCSDDRSA-N. The full InChI is InChI=1S/C39H74O3Si2/c1-32(21-19-23-34(3)30-42-44(13,14)39(8,9)10)20-18-22-33(2)26-27-37(40-31-36-24-16-15-17-25-36)35(4)28-29-41-43(11,12)38(5,6)7/h15-17,20,24-25,33-35,37H,18-19,21-23,26-31H2,1-14H3/b32-20+/t33-,34-,35-,37?/m1/s1.
What are the key properties of tert-butyl-[(E,2R,10R,14R)-16-[tert-butyl(dimethyl)silyl]oxy-2,6,10,14-tetramethyl-13-phenylmethoxyhexadec-6-enoxy]-dimethylsilane?
tert-butyl-[(E,2R,10R,14R)-16-[tert-butyl(dimethyl)silyl]oxy-2,6,10,14-tetramethyl-13-phenylmethoxyhexadec-6-enoxy]-dimethylsilane has a molecular weight of 647.19 g/mol, XLogP of 12.59, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E,2R,10R,14R)-16-[tert-butyl(dimethyl)silyl]oxy-2,6,10,14-tetramethyl-13-phenylmethoxyhexadec-6-enoxy]-dimethylsilane is sourced from PubChem (CID 23727934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).