[(2R)-2-pentadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-hexacos-5-enoate

C50H94O10 — CID 134737536

About [(2R)-2-pentadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-hexacos-5-enoate

[(2R)-2-pentadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-hexacos-5-enoate (PubChem CID 134737536) has the molecular formula C50H94O10 and a molecular weight of 855.29 g/mol. Its IUPAC name is [(2R)-2-pentadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-hexacos-5-enoate.

Molecular Properties

• Compound Name: [(2R)-2-pentadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-hexacos-5-enoate
• PubChem CID: 134737536
• Molecular Formula: C50H94O10
• Molecular Weight: 855.29 g/mol
• Exact Mass: 854.68
• IUPAC Name: [(2R)-2-pentadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-hexacos-5-enoate
• SMILES: CCCCCCCCCCCCCCCCCCCC/C=C/CCCC(=O)OC[C@@H](CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C50H94O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-30-32-34-36-38-45(52)57-41-43(42-58-50-49(56)48(55)47(54)44(40-51)60-50)59-46(53)39-37-35-33-31-28-16-14-12-10-8-6-4-2/h30,32,43-44,47-51,54-56H,3-29,31,33-42H2,1-2H3/b32-30+/t43-,44-,47+,48?,49?,50-/m0/s1
• InChIKey: IDGYXIWPSPKLQE-SCJHOPJNSA-N
• XLogP: 11.51
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 43
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.29
LogP ≤ 5	11.51
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-pentadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-hexacos-5-enoate?

The IUPAC name of [(2R)-2-pentadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-hexacos-5-enoate (CID 134737536) is [(2R)-2-pentadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-hexacos-5-enoate.

What is the SMILES notation for [(2R)-2-pentadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-hexacos-5-enoate?

The canonical SMILES for [(2R)-2-pentadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-hexacos-5-enoate is CCCCCCCCCCCCCCCCCCCC/C=C/CCCC(=O)OC[C@@H](CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-pentadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-hexacos-5-enoate?

The InChIKey is IDGYXIWPSPKLQE-SCJHOPJNSA-N. The full InChI is InChI=1S/C50H94O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-30-32-34-36-38-45(52)57-41-43(42-58-50-49(56)48(55)47(54)44(40-51)60-50)59-46(53)39-37-35-33-31-28-16-14-12-10-8-6-4-2/h30,32,43-44,47-51,54-56H,3-29,31,33-42H2,1-2H3/b32-30+/t43-,44-,47+,48?,49?,50-/m0/s1.

What are the key properties of [(2R)-2-pentadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-hexacos-5-enoate?

[(2R)-2-pentadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-hexacos-5-enoate has a molecular weight of 855.29 g/mol, XLogP of 11.51, 43 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-pentadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-hexacos-5-enoate is sourced from PubChem (CID 134737536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).