[(2R)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (13E,16E)-docosa-13,16-dienoate

C45H80O10 — CID 134731931

About [(2R)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (13E,16E)-docosa-13,16-dienoate

[(2R)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (13E,16E)-docosa-13,16-dienoate (PubChem CID 134731931) has the molecular formula C45H80O10 and a molecular weight of 781.12 g/mol. Its IUPAC name is [(2R)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (13E,16E)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [(2R)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (13E,16E)-docosa-13,16-dienoate
• PubChem CID: 134731931
• Molecular Formula: C45H80O10
• Molecular Weight: 781.12 g/mol
• Exact Mass: 780.58
• IUPAC Name: [(2R)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (13E,16E)-docosa-13,16-dienoate
• SMILES: CCCC/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC/C=C/C/C=C/CCCCC)CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C45H80O10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-23-14-12-10-8-6-4-2/h10-13,16-17,38-39,42-46,49-51H,3-9,14-15,18-37H2,1-2H3/b12-10+,13-11+,17-16+/t38-,39-,42+,43?,44?,45-/m0/s1
• InChIKey: GDHUPYYZNJLHIA-MERYSBDMSA-N
• XLogP: 9.11
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.12
LogP ≤ 5	9.11
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)-tetradec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (13E,16E)-docosa-13,16-dienoate?

The IUPAC name of [(2R)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (13E,16E)-docosa-13,16-dienoate (CID 134731931) is [(2R)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (13E,16E)-docosa-13,16-dienoate.

What is the SMILES notation for [(2R)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (13E,16E)-docosa-13,16-dienoate?

The canonical SMILES for [(2R)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (13E,16E)-docosa-13,16-dienoate is CCCC/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC/C=C/C/C=C/CCCCC)CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O.

What is the InChIKey of [(2R)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (13E,16E)-docosa-13,16-dienoate?

The InChIKey is GDHUPYYZNJLHIA-MERYSBDMSA-N. The full InChI is InChI=1S/C45H80O10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-23-14-12-10-8-6-4-2/h10-13,16-17,38-39,42-46,49-51H,3-9,14-15,18-37H2,1-2H3/b12-10+,13-11+,17-16+/t38-,39-,42+,43?,44?,45-/m0/s1.

What are the key properties of [(2R)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (13E,16E)-docosa-13,16-dienoate?

[(2R)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (13E,16E)-docosa-13,16-dienoate has a molecular weight of 781.12 g/mol, XLogP of 9.11, 36 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (13E,16E)-docosa-13,16-dienoate is sourced from PubChem (CID 134731931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).