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

C62H82BrO12P — CID 10677736

About [(2R)-1-[2-bromoethoxy(phenylmethoxy)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(phenylmethoxy)phosphoryl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-2-yl] hexadecanoate (PubChem CID 10677736) has the molecular formula C62H82BrO12P and a molecular weight of 1130.20 g/mol. Its IUPAC name is [(2R)-1-[2-bromoethoxy(phenylmethoxy)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(phenylmethoxy)phosphoryl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-2-yl] hexadecanoate
• PubChem CID: 10677736
• Molecular Formula: C62H82BrO12P
• Molecular Weight: 1130.20 g/mol
• Exact Mass: 1128.47
• IUPAC Name: [(2R)-1-[2-bromoethoxy(phenylmethoxy)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)(OCCBr)OCc1ccccc1
• InChI: InChI=1S/C62H82BrO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-29-40-58(64)74-56(49-73-76(65,71-42-41-63)72-47-55-38-27-18-28-39-55)48-70-62-61(69-46-54-36-25-17-26-37-54)60(68-45-53-34-23-16-24-35-53)59(67-44-52-32-21-15-22-33-52)57(75-62)50-66-43-51-30-19-14-20-31-51/h14-28,30-39,56-57,59-62H,2-13,29,40-50H2,1H3/t56-,57-,59-,60+,61-,62-,76?/m1/s1
• InChIKey: NKDRWLUXJAGKLE-CIWFYXSXSA-N
• XLogP: 14.85
• TPSA: 126.44 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 40
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1130.20
LogP ≤ 5	14.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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(phenylmethoxy)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(phenylmethoxy)phosphoryl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-2-yl] hexadecanoate (CID 10677736) is [(2R)-1-[2-bromoethoxy(phenylmethoxy)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(phenylmethoxy)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(phenylmethoxy)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)(OCCBr)OCc1ccccc1.

What is the InChIKey of [(2R)-1-[2-bromoethoxy(phenylmethoxy)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 NKDRWLUXJAGKLE-CIWFYXSXSA-N. The full InChI is InChI=1S/C62H82BrO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-29-40-58(64)74-56(49-73-76(65,71-42-41-63)72-47-55-38-27-18-28-39-55)48-70-62-61(69-46-54-36-25-17-26-37-54)60(68-45-53-34-23-16-24-35-53)59(67-44-52-32-21-15-22-33-52)57(75-62)50-66-43-51-30-19-14-20-31-51/h14-28,30-39,56-57,59-62H,2-13,29,40-50H2,1H3/t56-,57-,59-,60+,61-,62-,76?/m1/s1.

What are the key properties of [(2R)-1-[2-bromoethoxy(phenylmethoxy)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(phenylmethoxy)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 1130.20 g/mol, XLogP of 14.85, 40 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-bromoethoxy(phenylmethoxy)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 10677736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).