[(2R)-2-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (2E,4E)-octadeca-2,4-dienoate

C45H78O10 — CID 134732102

About [(2R)-2-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (2E,4E)-octadeca-2,4-dienoate

[(2R)-2-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (2E,4E)-octadeca-2,4-dienoate (PubChem CID 134732102) has the molecular formula C45H78O10 and a molecular weight of 779.11 g/mol. Its IUPAC name is [(2R)-2-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (2E,4E)-octadeca-2,4-dienoate.

Molecular Properties

• Compound Name: [(2R)-2-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (2E,4E)-octadeca-2,4-dienoate
• PubChem CID: 134732102
• Molecular Formula: C45H78O10
• Molecular Weight: 779.11 g/mol
• Exact Mass: 778.56
• IUPAC Name: [(2R)-2-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (2E,4E)-octadeca-2,4-dienoate
• SMILES: CCCCCCCCCCCCC/C=C/C=C/C(=O)OC[C@@H](CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O)OC(=O)/C=C/C=C/CCCCCCCCCCCCC
• InChI: InChI=1S/C45H78O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-34,38-39,42-46,49-51H,3-26,35-37H2,1-2H3/b29-27+,30-28+,33-31+,34-32+/t38-,39-,42+,43?,44?,45-/m0/s1
• InChIKey: GEOLKRPIYURVQC-OQKCLRJQSA-N
• XLogP: 8.88
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 35
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.11
LogP ≤ 5	8.88
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2R)-2-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (2E,4E)-octadeca-2,4-dienoate (CID 134732102) is [(2R)-2-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (2E,4E)-octadeca-2,4-dienoate.

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

The canonical SMILES for [(2R)-2-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (2E,4E)-octadeca-2,4-dienoate is CCCCCCCCCCCCC/C=C/C=C/C(=O)OC[C@@H](CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O)OC(=O)/C=C/C=C/CCCCCCCCCCCCC.

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

The InChIKey is GEOLKRPIYURVQC-OQKCLRJQSA-N. The full InChI is InChI=1S/C45H78O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-34,38-39,42-46,49-51H,3-26,35-37H2,1-2H3/b29-27+,30-28+,33-31+,34-32+/t38-,39-,42+,43?,44?,45-/m0/s1.

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

[(2R)-2-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (2E,4E)-octadeca-2,4-dienoate has a molecular weight of 779.11 g/mol, XLogP of 8.88, 35 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (2E,4E)-octadeca-2,4-dienoate is sourced from PubChem (CID 134732102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).