2-[2-(2-azidoethoxy)ethoxy]ethanol;bis([(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl benzoate);trimethylsilyl trifluoromethanesulfonate

C92H106F3N3O30SSi — CID 91090755

IUPAC2-[2-(2-azidoethoxy)ethoxy]ethanol;bis([(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl benzoate);trimethylsilyl trifluoromethanesulfonate
SMILESCCCOCCOCCO[C@H]1OC(COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.CCCOCCOCCO[C@H]1OC(COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.C[Si](C)(C)OS(=O)(=O)C(F)(F)F.[N-]=[N+]=NCCOCCOCCO
InChIInChI=1S/2C41H42O12.C6H13N3O3.C4H9F3O3SSi/c2*1-2-23-46-24-25-47-26-27-48-41-36(53-40(45)32-21-13-6-14-22-32)35(52-39(44)31-19-11-5-12-20-31)34(51-38(43)30-17-9-4-10-18-30)33(50-41)28-49-37(42)29-15-7-3-8-16-29;7-9-8-1-3-11-5-6-12-4-2-10;1-12(2,3)10-11(8,9)4(5,6)7/h2*3-22,33-36,41H,2,23-28H2,1H3;10H,1-6H2;1-3H3/t2*33?,34-,35+,36?,41+;;/m11../s1
InChIKeyOJMWILNYDCJINB-LLDHIDIQSA-N
MW1851.00 g/mol
LogP13.42
Rot. Bonds46

About 2-[2-(2-azidoethoxy)ethoxy]ethanol;bis([(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl benzoate);trimethylsilyl trifluoromethanesulfonate

2-[2-(2-azidoethoxy)ethoxy]ethanol;bis([(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl benzoate);trimethylsilyl trifluoromethanesulfonate (PubChem CID 91090755) has the molecular formula C92H106F3N3O30SSi and a molecular weight of 1851.00 g/mol. Its IUPAC name is 2-[2-(2-azidoethoxy)ethoxy]ethanol;bis([(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl benzoate);trimethylsilyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-[2-(2-azidoethoxy)ethoxy]ethanol;bis([(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl benzoate);trimethylsilyl trifluoromethanesulfonate
PubChem CID91090755
Molecular FormulaC92H106F3N3O30SSi
Molecular Weight1851.00 g/mol
Exact Mass1849.63
IUPAC Name2-[2-(2-azidoethoxy)ethoxy]ethanol;bis([(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl benzoate);trimethylsilyl trifluoromethanesulfonate
SMILESCCCOCCOCCO[C@H]1OC(COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.CCCOCCOCCO[C@H]1OC(COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.C[Si](C)(C)OS(=O)(=O)C(F)(F)F.[N-]=[N+]=NCCOCCOCCO
InChIInChI=1S/2C41H42O12.C6H13N3O3.C4H9F3O3SSi/c2*1-2-23-46-24-25-47-26-27-48-41-36(53-40(45)32-21-13-6-14-22-32)35(52-39(44)31-19-11-5-12-20-31)34(51-38(43)30-17-9-4-10-18-30)33(50-41)28-49-37(42)29-15-7-3-8-16-29;7-9-8-1-3-11-5-6-12-4-2-10;1-12(2,3)10-11(8,9)4(5,6)7/h2*3-22,33-36,41H,2,23-28H2,1H3;10H,1-6H2;1-3H3/t2*33?,34-,35+,36?,41+;;/m11../s1
InChIKeyOJMWILNYDCJINB-LLDHIDIQSA-N
XLogP13.42
TPSA415.06 Ų
H-Bond Donors1
H-Bond Acceptors31
Rotatable Bonds46
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001851.00
LogP ≤ 513.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2-[2-(2-azidoethoxy)ethoxy]ethanol;bis([(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl benzoate);trimethylsilyl trifluoromethanesulfonate with MolForge

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Related Compounds

2-[2-[2-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyliminoazanide
CID 140539836
[(3R,6S)-6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 154009227
[(3S,5R,6S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate
CID 90245346
[(2R,3R,4S,5S,6S)-2-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-3,4,5-tribenzoyloxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-dimethyloxan-3-yl] benzoate
CID 134575086
[(2R,3R,4S,5S,6S)-6-(3-azidopropoxy)-4,5-dibenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 71712501
[4,5-dibenzoyloxy-6-(2-butoxyethoxy)-3-methyloxan-2-yl]methyl benzoate
CID 165087566
[(2R,3R,4R,5R)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 163335544
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 124523751
[(2R,3R,4S,5S)-3,5-dibenzoyloxy-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl benzoate
CID 98049480
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(3S,4S,6S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-benzoyloxy-3,4-dihydroxyoxan-2-yl]methyl phosphate
CID 153317731

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-azidoethoxy)ethoxy]ethanol;bis([(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl benzoate);trimethylsilyl trifluoromethanesulfonate?
The IUPAC name of 2-[2-(2-azidoethoxy)ethoxy]ethanol;bis([(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl benzoate);trimethylsilyl trifluoromethanesulfonate (CID 91090755) is 2-[2-(2-azidoethoxy)ethoxy]ethanol;bis([(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl benzoate);trimethylsilyl trifluoromethanesulfonate.
What is the SMILES notation for 2-[2-(2-azidoethoxy)ethoxy]ethanol;bis([(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl benzoate);trimethylsilyl trifluoromethanesulfonate?
The canonical SMILES for 2-[2-(2-azidoethoxy)ethoxy]ethanol;bis([(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl benzoate);trimethylsilyl trifluoromethanesulfonate is CCCOCCOCCO[C@H]1OC(COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.CCCOCCOCCO[C@H]1OC(COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.C[Si](C)(C)OS(=O)(=O)C(F)(F)F.[N-]=[N+]=NCCOCCOCCO.
What is the InChIKey of 2-[2-(2-azidoethoxy)ethoxy]ethanol;bis([(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl benzoate);trimethylsilyl trifluoromethanesulfonate?
The InChIKey is OJMWILNYDCJINB-LLDHIDIQSA-N. The full InChI is InChI=1S/2C41H42O12.C6H13N3O3.C4H9F3O3SSi/c2*1-2-23-46-24-25-47-26-27-48-41-36(53-40(45)32-21-13-6-14-22-32)35(52-39(44)31-19-11-5-12-20-31)34(51-38(43)30-17-9-4-10-18-30)33(50-41)28-49-37(42)29-15-7-3-8-16-29;7-9-8-1-3-11-5-6-12-4-2-10;1-12(2,3)10-11(8,9)4(5,6)7/h2*3-22,33-36,41H,2,23-28H2,1H3;10H,1-6H2;1-3H3/t2*33?,34-,35+,36?,41+;;/m11../s1.
What are the key properties of 2-[2-(2-azidoethoxy)ethoxy]ethanol;bis([(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl benzoate);trimethylsilyl trifluoromethanesulfonate?
2-[2-(2-azidoethoxy)ethoxy]ethanol;bis([(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl benzoate);trimethylsilyl trifluoromethanesulfonate has a molecular weight of 1851.00 g/mol, XLogP of 13.42, 46 rotatable bonds, 1 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-azidoethoxy)ethoxy]ethanol;bis([(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl benzoate);trimethylsilyl trifluoromethanesulfonate is sourced from PubChem (CID 91090755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).