tert-butyl-[(11S)-11-(2,2-dimethoxyethyl)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-4,12-dimethyltridec-12-en-2,7-diyn-6-yl]oxy-diphenylsilane

C45H60O7Si — CID 10580858

IUPACtert-butyl-[(11S)-11-(2,2-dimethoxyethyl)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-4,12-dimethyltridec-12-en-2,7-diyn-6-yl]oxy-diphenylsilane
SMILESC=C(C)C(CCC#CC(CC(C)(C#CCOCc1ccc(OC)cc1)OCOC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC(OC)OC
InChIInChI=1S/C45H60O7Si/c1-36(2)38(32-43(48-9)49-10)20-17-18-21-40(52-53(44(3,4)5,41-22-13-11-14-23-41)42-24-15-12-16-25-42)33-45(6,51-35-46-7)30-19-31-50-34-37-26-28-39(47-8)29-27-37/h11-16,22-29,38,40,43H,1,17,20,31-35H2,2-10H3
InChIKeyBNJNDSKXYSNUIX-UHFFFAOYSA-N
MW741.05 g/mol
LogP7.91
Rot. Bonds20

About tert-butyl-[(11S)-11-(2,2-dimethoxyethyl)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-4,12-dimethyltridec-12-en-2,7-diyn-6-yl]oxy-diphenylsilane

tert-butyl-[(11S)-11-(2,2-dimethoxyethyl)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-4,12-dimethyltridec-12-en-2,7-diyn-6-yl]oxy-diphenylsilane (PubChem CID 10580858) has the molecular formula C45H60O7Si and a molecular weight of 741.05 g/mol. Its IUPAC name is tert-butyl-[(11S)-11-(2,2-dimethoxyethyl)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-4,12-dimethyltridec-12-en-2,7-diyn-6-yl]oxy-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(11S)-11-(2,2-dimethoxyethyl)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-4,12-dimethyltridec-12-en-2,7-diyn-6-yl]oxy-diphenylsilane
PubChem CID10580858
Molecular FormulaC45H60O7Si
Molecular Weight741.05 g/mol
Exact Mass740.41
IUPAC Nametert-butyl-[(11S)-11-(2,2-dimethoxyethyl)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-4,12-dimethyltridec-12-en-2,7-diyn-6-yl]oxy-diphenylsilane
SMILESC=C(C)C(CCC#CC(CC(C)(C#CCOCc1ccc(OC)cc1)OCOC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC(OC)OC
InChIInChI=1S/C45H60O7Si/c1-36(2)38(32-43(48-9)49-10)20-17-18-21-40(52-53(44(3,4)5,41-22-13-11-14-23-41)42-24-15-12-16-25-42)33-45(6,51-35-46-7)30-19-31-50-34-37-26-28-39(47-8)29-27-37/h11-16,22-29,38,40,43H,1,17,20,31-35H2,2-10H3
InChIKeyBNJNDSKXYSNUIX-UHFFFAOYSA-N
XLogP7.91
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.05
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-10-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-13-[(4-methoxyphenyl)methoxy]-3-prop-1-en-2-yltrideca-6,11-diynal
CID 10887162
(8R,9R)-9-[tert-butyl(diphenyl)silyl]oxy-6-fluoro-1-[(4-methoxyphenyl)methoxy]-8-methyldec-6-en-3-yn-5-ol
CID 91047673
(3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10-(methoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-2,10-dimethylpentadec-1-en-6,12-diyn-8-ol
CID 135731794
(4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methoxyphenyl)methoxymethoxy]-2-methylpent-1-en-3-one
CID 11734175
(3R,4R,5S,6S,9S,10S,11R)-12-[tert-butyl(diphenyl)silyl]oxy-4,10-bis(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-3,5,9,11-tetramethyldodec-7-yn-6-ol
CID 10747636
tert-butyl-[[(2S,3S)-3-[3-[(4-methoxyphenyl)methoxy]prop-1-en-2-yl]oxiran-2-yl]methoxy]-diphenylsilane
CID 11283212
(2S,4S,5S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methoxyphenyl)methoxy]-2-methyl-1-phenylmethoxyoct-7-en-4-ol
CID 102089644
(4S,5R,6S)-6-[tert-butyl(diphenyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-5-methylhept-1-en-4-ol
CID 11731013
(3R)-7-[tert-butyl(diphenyl)silyl]oxy-1,1-dimethoxyhept-4-yn-3-ol
CID 24795141
tert-butyl-[(2S)-1-[(4-methoxyphenyl)methoxy]-6-(oxan-2-yloxy)hex-4-yn-2-yl]oxy-diphenylsilane
CID 10918855
tert-butyl-diphenyl-[(3R)-6-phenylmethoxyhex-1-yn-3-yl]oxysilane
CID 134872566
(3R)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-3-methylpentan-2-one
CID 11179358

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(11S)-11-(2,2-dimethoxyethyl)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-4,12-dimethyltridec-12-en-2,7-diyn-6-yl]oxy-diphenylsilane?
The IUPAC name of tert-butyl-[(11S)-11-(2,2-dimethoxyethyl)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-4,12-dimethyltridec-12-en-2,7-diyn-6-yl]oxy-diphenylsilane (CID 10580858) is tert-butyl-[(11S)-11-(2,2-dimethoxyethyl)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-4,12-dimethyltridec-12-en-2,7-diyn-6-yl]oxy-diphenylsilane.
What is the SMILES notation for tert-butyl-[(11S)-11-(2,2-dimethoxyethyl)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-4,12-dimethyltridec-12-en-2,7-diyn-6-yl]oxy-diphenylsilane?
The canonical SMILES for tert-butyl-[(11S)-11-(2,2-dimethoxyethyl)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-4,12-dimethyltridec-12-en-2,7-diyn-6-yl]oxy-diphenylsilane is C=C(C)C(CCC#CC(CC(C)(C#CCOCc1ccc(OC)cc1)OCOC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC(OC)OC.
What is the InChIKey of tert-butyl-[(11S)-11-(2,2-dimethoxyethyl)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-4,12-dimethyltridec-12-en-2,7-diyn-6-yl]oxy-diphenylsilane?
The InChIKey is BNJNDSKXYSNUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H60O7Si/c1-36(2)38(32-43(48-9)49-10)20-17-18-21-40(52-53(44(3,4)5,41-22-13-11-14-23-41)42-24-15-12-16-25-42)33-45(6,51-35-46-7)30-19-31-50-34-37-26-28-39(47-8)29-27-37/h11-16,22-29,38,40,43H,1,17,20,31-35H2,2-10H3.
What are the key properties of tert-butyl-[(11S)-11-(2,2-dimethoxyethyl)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-4,12-dimethyltridec-12-en-2,7-diyn-6-yl]oxy-diphenylsilane?
tert-butyl-[(11S)-11-(2,2-dimethoxyethyl)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-4,12-dimethyltridec-12-en-2,7-diyn-6-yl]oxy-diphenylsilane has a molecular weight of 741.05 g/mol, XLogP of 7.91, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(11S)-11-(2,2-dimethoxyethyl)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-4,12-dimethyltridec-12-en-2,7-diyn-6-yl]oxy-diphenylsilane is sourced from PubChem (CID 10580858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).