[(2R)-2-[(E)-octadec-6-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] henicosanoate

C48H90O10 — CID 134763946

About [(2R)-2-[(E)-octadec-6-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] henicosanoate

[(2R)-2-[(E)-octadec-6-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] henicosanoate (PubChem CID 134763946) has the molecular formula C48H90O10 and a molecular weight of 827.24 g/mol. Its IUPAC name is [(2R)-2-[(E)-octadec-6-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] henicosanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(E)-octadec-6-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] henicosanoate
• PubChem CID: 134763946
• Molecular Formula: C48H90O10
• Molecular Weight: 827.24 g/mol
• Exact Mass: 826.65
• IUPAC Name: [(2R)-2-[(E)-octadec-6-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] henicosanoate
• SMILES: CCCCCCCCCCC/C=C/CCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C48H90O10/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-36-43(50)55-39-41(40-56-48-47(54)46(53)45(52)42(38-49)58-48)57-44(51)37-35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h27,29,41-42,45-49,52-54H,3-26,28,30-40H2,1-2H3/b29-27+/t41-,42-,45+,46?,47?,48-/m0/s1
• InChIKey: RJARUPKKMGUSLB-XKOHWZMBSA-N
• XLogP: 10.73
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 41
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.24
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(E)-octadec-6-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] henicosanoate?

The IUPAC name of [(2R)-2-[(E)-octadec-6-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] henicosanoate (CID 134763946) is [(2R)-2-[(E)-octadec-6-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] henicosanoate.

What is the SMILES notation for [(2R)-2-[(E)-octadec-6-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] henicosanoate?

The canonical SMILES for [(2R)-2-[(E)-octadec-6-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] henicosanoate is CCCCCCCCCCC/C=C/CCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O.

What is the InChIKey of [(2R)-2-[(E)-octadec-6-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] henicosanoate?

The InChIKey is RJARUPKKMGUSLB-XKOHWZMBSA-N. The full InChI is InChI=1S/C48H90O10/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-36-43(50)55-39-41(40-56-48-47(54)46(53)45(52)42(38-49)58-48)57-44(51)37-35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h27,29,41-42,45-49,52-54H,3-26,28,30-40H2,1-2H3/b29-27+/t41-,42-,45+,46?,47?,48-/m0/s1.

What are the key properties of [(2R)-2-[(E)-octadec-6-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] henicosanoate?

[(2R)-2-[(E)-octadec-6-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] henicosanoate has a molecular weight of 827.24 g/mol, XLogP of 10.73, 41 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(E)-octadec-6-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] henicosanoate is sourced from PubChem (CID 134763946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).