dibutyl [(2R,3R,4R,5R,6R)-5-(naphthalen-2-ylmethoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl] phosphate

C41H49Cl3NO9P — CID 56642502

About dibutyl [(2R,3R,4R,5R,6R)-5-(naphthalen-2-ylmethoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl] phosphate

dibutyl [(2R,3R,4R,5R,6R)-5-(naphthalen-2-ylmethoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl] phosphate (PubChem CID 56642502) has the molecular formula C41H49Cl3NO9P and a molecular weight of 837.17 g/mol. Its IUPAC name is dibutyl [(2R,3R,4R,5R,6R)-5-(naphthalen-2-ylmethoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl] phosphate.

Molecular Properties

• Compound Name: dibutyl [(2R,3R,4R,5R,6R)-5-(naphthalen-2-ylmethoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl] phosphate
• PubChem CID: 56642502
• Molecular Formula: C41H49Cl3NO9P
• Molecular Weight: 837.17 g/mol
• Exact Mass: 835.22
• IUPAC Name: dibutyl [(2R,3R,4R,5R,6R)-5-(naphthalen-2-ylmethoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl] phosphate
• SMILES: CCCCOP(=O)(OCCCC)O[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccc3ccccc3c2)[C@H](OCc2ccccc2)[C@H]1NC(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C41H49Cl3NO9P/c1-3-5-23-51-55(47,52-24-6-4-2)54-39-36(45-40(46)41(42,43)44)38(50-27-31-17-11-8-12-18-31)37(35(53-39)29-48-26-30-15-9-7-10-16-30)49-28-32-21-22-33-19-13-14-20-34(33)25-32/h7-22,25,35-39H,3-6,23-24,26-29H2,1-2H3,(H,45,46)/t35-,36-,37+,38-,39-/m1/s1
• InChIKey: YLQBOPWUOKZVSW-GFRPZHATSA-N
• XLogP: 9.87
• TPSA: 110.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.17
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dibutyl [(2R,3R,4R,5R,6R)-5-(naphthalen-2-ylmethoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl] phosphate?

The IUPAC name of dibutyl [(2R,3R,4R,5R,6R)-5-(naphthalen-2-ylmethoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl] phosphate (CID 56642502) is dibutyl [(2R,3R,4R,5R,6R)-5-(naphthalen-2-ylmethoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl] phosphate.

What is the SMILES notation for dibutyl [(2R,3R,4R,5R,6R)-5-(naphthalen-2-ylmethoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl] phosphate?

The canonical SMILES for dibutyl [(2R,3R,4R,5R,6R)-5-(naphthalen-2-ylmethoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl] phosphate is CCCCOP(=O)(OCCCC)O[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccc3ccccc3c2)[C@H](OCc2ccccc2)[C@H]1NC(=O)C(Cl)(Cl)Cl.

What is the InChIKey of dibutyl [(2R,3R,4R,5R,6R)-5-(naphthalen-2-ylmethoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl] phosphate?

The InChIKey is YLQBOPWUOKZVSW-GFRPZHATSA-N. The full InChI is InChI=1S/C41H49Cl3NO9P/c1-3-5-23-51-55(47,52-24-6-4-2)54-39-36(45-40(46)41(42,43)44)38(50-27-31-17-11-8-12-18-31)37(35(53-39)29-48-26-30-15-9-7-10-16-30)49-28-32-21-22-33-19-13-14-20-34(33)25-32/h7-22,25,35-39H,3-6,23-24,26-29H2,1-2H3,(H,45,46)/t35-,36-,37+,38-,39-/m1/s1.

What are the key properties of dibutyl [(2R,3R,4R,5R,6R)-5-(naphthalen-2-ylmethoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl] phosphate?

dibutyl [(2R,3R,4R,5R,6R)-5-(naphthalen-2-ylmethoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl] phosphate has a molecular weight of 837.17 g/mol, XLogP of 9.87, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dibutyl [(2R,3R,4R,5R,6R)-5-(naphthalen-2-ylmethoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl] phosphate is sourced from PubChem (CID 56642502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).