[(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] docosanoate

C42H80O10 — CID 134781065

About [(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] docosanoate

[(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] docosanoate (PubChem CID 134781065) has the molecular formula C42H80O10 and a molecular weight of 745.09 g/mol. Its IUPAC name is [(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] docosanoate.

Molecular Properties

• Compound Name: [(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] docosanoate
• PubChem CID: 134781065
• Molecular Formula: C42H80O10
• Molecular Weight: 745.09 g/mol
• Exact Mass: 744.58
• IUPAC Name: [(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] docosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O
• InChI: InChI=1S/C42H80O10/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-29-31-38(45)51-35(33-49-37(44)30-28-26-24-12-10-8-6-4-2)34-50-42-41(48)40(47)39(46)36(32-43)52-42/h35-36,39-43,46-48H,3-34H2,1-2H3/t35-,36-,39+,40?,41?,42-/m1/s1
• InChIKey: YFOPQDSCDMEAIS-ZOIPSOFMSA-N
• XLogP: 8.61
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.09
LogP ≤ 5	8.61
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 [(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] docosanoate?

The IUPAC name of [(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] docosanoate (CID 134781065) is [(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] docosanoate.

What is the SMILES notation for [(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] docosanoate?

The canonical SMILES for [(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O.

What is the InChIKey of [(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] docosanoate?

The InChIKey is YFOPQDSCDMEAIS-ZOIPSOFMSA-N. The full InChI is InChI=1S/C42H80O10/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-29-31-38(45)51-35(33-49-37(44)30-28-26-24-12-10-8-6-4-2)34-50-42-41(48)40(47)39(46)36(32-43)52-42/h35-36,39-43,46-48H,3-34H2,1-2H3/t35-,36-,39+,40?,41?,42-/m1/s1.

What are the key properties of [(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] docosanoate?

[(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] docosanoate has a molecular weight of 745.09 g/mol, XLogP of 8.61, 36 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] docosanoate is sourced from PubChem (CID 134781065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).