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

C42H83IO7Si — CID 11564149

IUPACtert-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
SMILESCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CC[C@@H](CCCCCCCI)OCOC)OCOC)O2)O1
InChIInChI=1S/C42H83IO7Si/c1-9-10-11-12-13-14-15-16-19-22-25-41(50-51(7,8)42(2,3)4)40-31-30-39(49-40)38-29-28-37(48-38)36(47-34-45-6)27-26-35(46-33-44-5)24-21-18-17-20-23-32-43/h35-41H,9-34H2,1-8H3/t35-,36-,37-,38-,39-,40-,41-/m1/s1
InChIKeyLMEBFZKWLMLKJR-HBGWOWRRSA-N
MW855.11 g/mol
LogP12.32
Rot. Bonds32

About 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

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 (PubChem CID 11564149) has the molecular formula C42H83IO7Si and a molecular weight of 855.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID11564149
Molecular FormulaC42H83IO7Si
Molecular Weight855.11 g/mol
Exact Mass854.50
IUPAC Nametert-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
SMILESCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CC[C@@H](CCCCCCCI)OCOC)OCOC)O2)O1
InChIInChI=1S/C42H83IO7Si/c1-9-10-11-12-13-14-15-16-19-22-25-41(50-51(7,8)42(2,3)4)40-31-30-39(49-40)38-29-28-37(48-38)36(47-34-45-6)27-26-35(46-33-44-5)24-21-18-17-20-23-32-43/h35-41H,9-34H2,1-8H3/t35-,36-,37-,38-,39-,40-,41-/m1/s1
InChIKeyLMEBFZKWLMLKJR-HBGWOWRRSA-N
XLogP12.32
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.11
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CC[C@@H](CCCCCCCI)OCOC)OCOC)O2)O1.
What is the InChIKey of 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?
The InChIKey is LMEBFZKWLMLKJR-HBGWOWRRSA-N. The full InChI is InChI=1S/C42H83IO7Si/c1-9-10-11-12-13-14-15-16-19-22-25-41(50-51(7,8)42(2,3)4)40-31-30-39(49-40)38-29-28-37(48-38)36(47-34-45-6)27-26-35(46-33-44-5)24-21-18-17-20-23-32-43/h35-41H,9-34H2,1-8H3/t35-,36-,37-,38-,39-,40-,41-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 855.11 g/mol, XLogP of 12.32, 32 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11564149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).