tris[[(2S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] phosphate

C33H54N3O10P — CID 166693706

IUPACtris[[(2S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] phosphate
SMILESCOC[C@]1(COP(=O)(OC[C@@]2(COC)C(=O)C3CCN2[C@H](C)C3)OC[C@@]2(COC)C(=O)C3CCN2[C@H](C)C3)C(=O)C2CCN1[C@H](C)C2
InChIInChI=1S/C33H54N3O10P/c1-22-13-25-7-10-34(22)31(16-41-4,28(25)37)19-44-47(40,45-20-32(17-42-5)29(38)26-8-11-35(32)23(2)14-26)46-21-33(18-43-6)30(39)27-9-12-36(33)24(3)15-27/h22-27H,7-21H2,1-6H3/t22-,23-,24-,25?,26?,27?,31+,32+,33+,47?/m1/s1
InChIKeyFLPAYYRQANMPAB-MRMRPCSTSA-N
MW683.78 g/mol
LogP2.35
Rot. Bonds15

About tris[[(2S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] phosphate

tris[[(2S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] phosphate (PubChem CID 166693706) has the molecular formula C33H54N3O10P and a molecular weight of 683.78 g/mol. Its IUPAC name is tris[[(2S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] phosphate.

Molecular Properties

Compound Nametris[[(2S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] phosphate
PubChem CID166693706
Molecular FormulaC33H54N3O10P
Molecular Weight683.78 g/mol
Exact Mass683.35
IUPAC Nametris[[(2S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] phosphate
SMILESCOC[C@]1(COP(=O)(OC[C@@]2(COC)C(=O)C3CCN2[C@H](C)C3)OC[C@@]2(COC)C(=O)C3CCN2[C@H](C)C3)C(=O)C2CCN1[C@H](C)C2
InChIInChI=1S/C33H54N3O10P/c1-22-13-25-7-10-34(22)31(16-41-4,28(25)37)19-44-47(40,45-20-32(17-42-5)29(38)26-8-11-35(32)23(2)14-26)46-21-33(18-43-6)30(39)27-9-12-36(33)24(3)15-27/h22-27H,7-21H2,1-6H3/t22-,23-,24-,25?,26?,27?,31+,32+,33+,47?/m1/s1
InChIKeyFLPAYYRQANMPAB-MRMRPCSTSA-N
XLogP2.35
TPSA133.38 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.78
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris[[(2S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] phosphate?
The IUPAC name of tris[[(2S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] phosphate (CID 166693706) is tris[[(2S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] phosphate.
What is the SMILES notation for tris[[(2S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] phosphate?
The canonical SMILES for tris[[(2S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] phosphate is COC[C@]1(COP(=O)(OC[C@@]2(COC)C(=O)C3CCN2[C@H](C)C3)OC[C@@]2(COC)C(=O)C3CCN2[C@H](C)C3)C(=O)C2CCN1[C@H](C)C2.
What is the InChIKey of tris[[(2S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] phosphate?
The InChIKey is FLPAYYRQANMPAB-MRMRPCSTSA-N. The full InChI is InChI=1S/C33H54N3O10P/c1-22-13-25-7-10-34(22)31(16-41-4,28(25)37)19-44-47(40,45-20-32(17-42-5)29(38)26-8-11-35(32)23(2)14-26)46-21-33(18-43-6)30(39)27-9-12-36(33)24(3)15-27/h22-27H,7-21H2,1-6H3/t22-,23-,24-,25?,26?,27?,31+,32+,33+,47?/m1/s1.
What are the key properties of tris[[(2S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] phosphate?
tris[[(2S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] phosphate has a molecular weight of 683.78 g/mol, XLogP of 2.35, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tris[[(2S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] phosphate is sourced from PubChem (CID 166693706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).