[(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-hexacos-5-enoate

C53H94O10 — CID 134745610

About [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-hexacos-5-enoate

[(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-hexacos-5-enoate (PubChem CID 134745610) has the molecular formula C53H94O10 and a molecular weight of 891.32 g/mol. Its IUPAC name is [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-hexacos-5-enoate.

Molecular Properties

• Compound Name: [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-hexacos-5-enoate
• PubChem CID: 134745610
• Molecular Formula: C53H94O10
• Molecular Weight: 891.32 g/mol
• Exact Mass: 890.68
• IUPAC Name: [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-hexacos-5-enoate
• SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCC/C=C/CCCCCCCCCCCCCCCCCCCC)CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C53H94O10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-48(55)60-44-46(45-61-53-52(59)51(58)50(57)47(43-54)63-53)62-49(56)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,27,33,35,46-47,50-54,57-59H,3-5,7,9-11,13,15-17,19-26,28-32,34,36-45H2,1-2H3/b8-6+,14-12+,27-18+,35-33+/t46-,47-,50+,51?,52?,53-/m0/s1
• InChIKey: KYRSHXWLVMXLHT-BXJJVRHJSA-N
• XLogP: 12.01
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 43
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.32
LogP ≤ 5	12.01
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-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-hexacos-5-enoate?

The IUPAC name of [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-hexacos-5-enoate (CID 134745610) is [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-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-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-hexacos-5-enoate?

The canonical SMILES for [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-hexacos-5-enoate is CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCC/C=C/CCCCCCCCCCCCCCCCCCCC)CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O.

What is the InChIKey of [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-hexacos-5-enoate?

The InChIKey is KYRSHXWLVMXLHT-BXJJVRHJSA-N. The full InChI is InChI=1S/C53H94O10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-48(55)60-44-46(45-61-53-52(59)51(58)50(57)47(43-54)63-53)62-49(56)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,27,33,35,46-47,50-54,57-59H,3-5,7,9-11,13,15-17,19-26,28-32,34,36-45H2,1-2H3/b8-6+,14-12+,27-18+,35-33+/t46-,47-,50+,51?,52?,53-/m0/s1.

What are the key properties of [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-hexacos-5-enoate?

[(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-hexacos-5-enoate has a molecular weight of 891.32 g/mol, XLogP of 12.01, 43 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-hexacos-5-enoate is sourced from PubChem (CID 134745610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).