[2-octacosanoyloxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl] octacosanoate

C66H128O10 — CID 102206733

About [2-octacosanoyloxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl] octacosanoate

[2-octacosanoyloxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl] octacosanoate (PubChem CID 102206733) has the molecular formula C66H128O10 and a molecular weight of 1081.74 g/mol. Its IUPAC name is [2-octacosanoyloxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl] octacosanoate.

Molecular Properties

• Compound Name: [2-octacosanoyloxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl] octacosanoate
• PubChem CID: 102206733
• Molecular Formula: C66H128O10
• Molecular Weight: 1081.74 g/mol
• Exact Mass: 1080.95
• IUPAC Name: [2-octacosanoyloxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl] octacosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C66H128O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-61(68)74-58-59(55-56-73-66-65(72)64(71)63(70)60(57-67)76-66)75-62(69)54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h59-60,63-67,70-72H,3-58H2,1-2H3/t59?,60-,63-,64+,65-,66-/m1/s1
• InChIKey: HHTSEUYNEZRFIG-YWRTTXAISA-N
• XLogP: 17.97
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 60
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1081.74
LogP ≤ 5	17.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-octacosanoyloxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl] octacosanoate?

The IUPAC name of [2-octacosanoyloxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl] octacosanoate (CID 102206733) is [2-octacosanoyloxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl] octacosanoate.

What is the SMILES notation for [2-octacosanoyloxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl] octacosanoate?

The canonical SMILES for [2-octacosanoyloxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl] octacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-octacosanoyloxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl] octacosanoate?

The InChIKey is HHTSEUYNEZRFIG-YWRTTXAISA-N. The full InChI is InChI=1S/C66H128O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-61(68)74-58-59(55-56-73-66-65(72)64(71)63(70)60(57-67)76-66)75-62(69)54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h59-60,63-67,70-72H,3-58H2,1-2H3/t59?,60-,63-,64+,65-,66-/m1/s1.

What are the key properties of [2-octacosanoyloxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl] octacosanoate?

[2-octacosanoyloxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl] octacosanoate has a molecular weight of 1081.74 g/mol, XLogP of 17.97, 60 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-octacosanoyloxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl] octacosanoate is sourced from PubChem (CID 102206733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).