[(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate

C50H90O10 — CID 134756961

About [(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate

[(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate (PubChem CID 134756961) has the molecular formula C50H90O10 and a molecular weight of 851.26 g/mol. Its IUPAC name is [(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate.

Molecular Properties

• Compound Name: [(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate
• PubChem CID: 134756961
• Molecular Formula: C50H90O10
• Molecular Weight: 851.26 g/mol
• Exact Mass: 850.65
• IUPAC Name: [(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate
• SMILES: CCCCC/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCC/C=C/CC/C=C/CCCCCCCCCCCCCCCC)CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C50H90O10/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/h12,14,25-26,30,32,43-44,47-51,54-56H,3-11,13,15-24,27-29,31,33-42H2,1-2H3/b14-12+,26-25+,32-30+/t43-,44-,47+,48?,49?,50-/m0/s1
• InChIKey: OYSAJGOZNUJPBU-ANQDYQPMSA-N
• XLogP: 11.06
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 41
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.26
LogP ≤ 5	11.06
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)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate?

The IUPAC name of [(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate (CID 134756961) is [(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate.

What is the SMILES notation for [(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate?

The canonical SMILES for [(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate is CCCCC/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCC/C=C/CC/C=C/CCCCCCCCCCCCCCCC)CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O.

What is the InChIKey of [(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate?

The InChIKey is OYSAJGOZNUJPBU-ANQDYQPMSA-N. The full InChI is InChI=1S/C50H90O10/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/h12,14,25-26,30,32,43-44,47-51,54-56H,3-11,13,15-24,27-29,31,33-42H2,1-2H3/b14-12+,26-25+,32-30+/t43-,44-,47+,48?,49?,50-/m0/s1.

What are the key properties of [(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate?

[(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate has a molecular weight of 851.26 g/mol, XLogP of 11.06, 41 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate is sourced from PubChem (CID 134756961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).