[(2R)-1-[2-bromoethoxy(chloro)phosphoryl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-2-yl] hexadecanoate

C55H75BrClO11P — CID 10581957

About [(2R)-1-[2-bromoethoxy(chloro)phosphoryl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-2-yl] hexadecanoate

[(2R)-1-[2-bromoethoxy(chloro)phosphoryl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-2-yl] hexadecanoate (PubChem CID 10581957) has the molecular formula C55H75BrClO11P and a molecular weight of 1058.52 g/mol. Its IUPAC name is [(2R)-1-[2-bromoethoxy(chloro)phosphoryl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-2-yl] hexadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-bromoethoxy(chloro)phosphoryl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-2-yl] hexadecanoate
• PubChem CID: 10581957
• Molecular Formula: C55H75BrClO11P
• Molecular Weight: 1058.52 g/mol
• Exact Mass: 1056.39
• IUPAC Name: [(2R)-1-[2-bromoethoxy(chloro)phosphoryl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-2-yl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](CO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)COP(=O)(Cl)OCCBr
• InChI: InChI=1S/C55H75BrClO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-26-35-51(58)67-49(43-66-69(57,59)65-37-36-56)42-64-55-54(63-41-48-33-24-17-25-34-48)53(62-40-47-31-22-16-23-32-47)52(61-39-46-29-20-15-21-30-46)50(68-55)44-60-38-45-27-18-14-19-28-45/h14-25,27-34,49-50,52-55H,2-13,26,35-44H2,1H3/t49-,50-,52-,53+,54-,55-,69?/m1/s1
• InChIKey: NUZNOPXMBKYZSU-GZBHUKQFSA-N
• XLogP: 13.87
• TPSA: 117.21 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 37
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.52
LogP ≤ 5	13.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 [(2R)-1-[2-bromoethoxy(chloro)phosphoryl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-2-yl] hexadecanoate?

The IUPAC name of [(2R)-1-[2-bromoethoxy(chloro)phosphoryl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-2-yl] hexadecanoate (CID 10581957) is [(2R)-1-[2-bromoethoxy(chloro)phosphoryl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-2-yl] hexadecanoate.

What is the SMILES notation for [(2R)-1-[2-bromoethoxy(chloro)phosphoryl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-2-yl] hexadecanoate?

The canonical SMILES for [(2R)-1-[2-bromoethoxy(chloro)phosphoryl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-2-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@H](CO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)COP(=O)(Cl)OCCBr.

What is the InChIKey of [(2R)-1-[2-bromoethoxy(chloro)phosphoryl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-2-yl] hexadecanoate?

The InChIKey is NUZNOPXMBKYZSU-GZBHUKQFSA-N. The full InChI is InChI=1S/C55H75BrClO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-26-35-51(58)67-49(43-66-69(57,59)65-37-36-56)42-64-55-54(63-41-48-33-24-17-25-34-48)53(62-40-47-31-22-16-23-32-47)52(61-39-46-29-20-15-21-30-46)50(68-55)44-60-38-45-27-18-14-19-28-45/h14-25,27-34,49-50,52-55H,2-13,26,35-44H2,1H3/t49-,50-,52-,53+,54-,55-,69?/m1/s1.

What are the key properties of [(2R)-1-[2-bromoethoxy(chloro)phosphoryl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-2-yl] hexadecanoate?

[(2R)-1-[2-bromoethoxy(chloro)phosphoryl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-2-yl] hexadecanoate has a molecular weight of 1058.52 g/mol, XLogP of 13.87, 37 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-bromoethoxy(chloro)phosphoryl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-2-yl] hexadecanoate is sourced from PubChem (CID 10581957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).