[(2R)-1-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] docosanoate

C53H98O10 — CID 134764291

About [(2R)-1-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] docosanoate

[(2R)-1-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] docosanoate (PubChem CID 134764291) has the molecular formula C53H98O10 and a molecular weight of 895.36 g/mol. Its IUPAC name is [(2R)-1-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] docosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] docosanoate
• PubChem CID: 134764291
• Molecular Formula: C53H98O10
• Molecular Weight: 895.36 g/mol
• Exact Mass: 894.72
• IUPAC Name: [(2R)-1-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] docosanoate
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)OC[C@@H](CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C53H98O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(55)60-44-46(45-61-53-52(59)51(58)50(57)47(43-54)63-53)62-49(56)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,46-47,50-54,57-59H,3-10,12,14-16,18,20-45H2,1-2H3/b13-11+,19-17+/t46-,47-,50+,51?,52?,53-/m0/s1
• InChIKey: RMAQDNNBHAQSEN-MUOVKASBSA-N
• XLogP: 12.45
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 45
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.36
LogP ≤ 5	12.45
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)-1-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] docosanoate?

The IUPAC name of [(2R)-1-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] docosanoate (CID 134764291) is [(2R)-1-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] docosanoate.

What is the SMILES notation for [(2R)-1-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] docosanoate?

The canonical SMILES for [(2R)-1-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] docosanoate is CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)OC[C@@H](CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] docosanoate?

The InChIKey is RMAQDNNBHAQSEN-MUOVKASBSA-N. The full InChI is InChI=1S/C53H98O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(55)60-44-46(45-61-53-52(59)51(58)50(57)47(43-54)63-53)62-49(56)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,46-47,50-54,57-59H,3-10,12,14-16,18,20-45H2,1-2H3/b13-11+,19-17+/t46-,47-,50+,51?,52?,53-/m0/s1.

What are the key properties of [(2R)-1-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] docosanoate?

[(2R)-1-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] docosanoate has a molecular weight of 895.36 g/mol, XLogP of 12.45, 45 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] docosanoate is sourced from PubChem (CID 134764291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).