tert-butyl-[1-(methoxymethoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]undeca-2,9-diyn-6-yl]oxy-dimethylsilane

C40H72O7Si — CID 89203400

IUPACtert-butyl-[1-(methoxymethoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]undeca-2,9-diyn-6-yl]oxy-dimethylsilane
SMILESCC#CCCC(CCC#CC(OCOC)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCC)OCOC)O2)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H72O7Si/c1-10-12-14-15-16-17-18-20-25-34(43-31-41-6)36-27-29-38(45-36)39-30-28-37(46-39)35(44-32-42-7)26-22-21-24-33(23-19-13-11-2)47-48(8,9)40(3,4)5/h33-39H,10,12,14-21,23-25,27-32H2,1-9H3/t33?,34-,35?,36-,37-,38-,39-/m1/s1
InChIKeyDYHVNLUERLJXNU-YJANMESXSA-N
MW693.09 g/mol
LogP9.57
Rot. Bonds24

About tert-butyl-[1-(methoxymethoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]undeca-2,9-diyn-6-yl]oxy-dimethylsilane

tert-butyl-[1-(methoxymethoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]undeca-2,9-diyn-6-yl]oxy-dimethylsilane (PubChem CID 89203400) has the molecular formula C40H72O7Si and a molecular weight of 693.09 g/mol. Its IUPAC name is tert-butyl-[1-(methoxymethoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]undeca-2,9-diyn-6-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[1-(methoxymethoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]undeca-2,9-diyn-6-yl]oxy-dimethylsilane
PubChem CID89203400
Molecular FormulaC40H72O7Si
Molecular Weight693.09 g/mol
Exact Mass692.50
IUPAC Nametert-butyl-[1-(methoxymethoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]undeca-2,9-diyn-6-yl]oxy-dimethylsilane
SMILESCC#CCCC(CCC#CC(OCOC)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCC)OCOC)O2)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H72O7Si/c1-10-12-14-15-16-17-18-20-25-34(43-31-41-6)36-27-29-38(45-36)39-30-28-37(46-39)35(44-32-42-7)26-22-21-24-33(23-19-13-11-2)47-48(8,9)40(3,4)5/h33-39H,10,12,14-21,23-25,27-32H2,1-9H3/t33?,34-,35?,36-,37-,38-,39-/m1/s1
InChIKeyDYHVNLUERLJXNU-YJANMESXSA-N
XLogP9.57
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.09
LogP ≤ 59.57
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-[(2R,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,6-dioxaspiro[4.4]nonan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyethoxy]-tert-butyl-dimethylsilane
CID 11365927
tert-butyl-[(1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R,4R)-11-iodo-1,4-bis(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tridecoxy]-dimethylsilane
CID 11564149
(4R)-4-[(7R)-7-(methoxymethoxy)-7-[(2R,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]hept-3-ynyl]-2,2-dimethyl-1,3-dioxolane
CID 134976589
tert-butyl-[(1S,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)hexoxy]-dimethylsilane
CID 135023555
2-[[(1R)-1-[(5R)-5-[(2R)-5-[(1R)-11-iodo-1-(2-trimethylsilylethoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]undecoxy]methoxy]ethyl-trimethylsilane
CID 135046159
tert-butyl-[[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-yl]methoxy]-dimethylsilane
CID 138980909
tert-butyl-[(1R)-1-[(2R,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-yl]tridecoxy]-dimethylsilane
CID 10791058
tert-butyl-[(3S)-3-[(4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)propoxy]-dimethylsilane
CID 11068322
[(1R,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-prop-2-ynoxyethoxy]-tert-butyl-dimethylsilane
CID 101669788
tert-butyl-[10-(methoxymethoxy)-10-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]deca-1,8-diyn-5-yl]oxy-dimethylsilane
CID 57660967
Tert-butyl-[10-(methoxymethoxy)-10-[5-[5-[1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]deca-1,8-diyn-5-yl]oxy-dimethylsilane
CID 76585895
1-[5-[5-[6-[Tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)deca-2,9-diynyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol
CID 87530115

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-(methoxymethoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]undeca-2,9-diyn-6-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[1-(methoxymethoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]undeca-2,9-diyn-6-yl]oxy-dimethylsilane (CID 89203400) is tert-butyl-[1-(methoxymethoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]undeca-2,9-diyn-6-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[1-(methoxymethoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]undeca-2,9-diyn-6-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[1-(methoxymethoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]undeca-2,9-diyn-6-yl]oxy-dimethylsilane is CC#CCCC(CCC#CC(OCOC)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCC)OCOC)O2)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[1-(methoxymethoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]undeca-2,9-diyn-6-yl]oxy-dimethylsilane?
The InChIKey is DYHVNLUERLJXNU-YJANMESXSA-N. The full InChI is InChI=1S/C40H72O7Si/c1-10-12-14-15-16-17-18-20-25-34(43-31-41-6)36-27-29-38(45-36)39-30-28-37(46-39)35(44-32-42-7)26-22-21-24-33(23-19-13-11-2)47-48(8,9)40(3,4)5/h33-39H,10,12,14-21,23-25,27-32H2,1-9H3/t33?,34-,35?,36-,37-,38-,39-/m1/s1.
What are the key properties of tert-butyl-[1-(methoxymethoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]undeca-2,9-diyn-6-yl]oxy-dimethylsilane?
tert-butyl-[1-(methoxymethoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]undeca-2,9-diyn-6-yl]oxy-dimethylsilane has a molecular weight of 693.09 g/mol, XLogP of 9.57, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-(methoxymethoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]undeca-2,9-diyn-6-yl]oxy-dimethylsilane is sourced from PubChem (CID 89203400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).