[(2R)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-hexacos-5-enoate

C49H90O10 — CID 134737108

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

[(2R)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-hexacos-5-enoate (PubChem CID 134737108) has the molecular formula C49H90O10 and a molecular weight of 839.25 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] (E)-hexacos-5-enoate.

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] (E)-hexacos-5-enoate
• PubChem CID: 134737108
• Molecular Formula: C49H90O10
• Molecular Weight: 839.25 g/mol
• Exact Mass: 838.65
• IUPAC Name: [(2R)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-hexacos-5-enoate
• SMILES: CCCC/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/C49H90O10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-37-44(51)56-40-42(41-57-49-48(55)47(54)46(53)43(39-50)59-49)58-45(52)38-36-34-32-30-27-14-12-10-8-6-4-2/h10,12,29,31,42-43,46-50,53-55H,3-9,11,13-28,30,32-41H2,1-2H3/b12-10+,31-29+/t42-,43-,46+,47?,48?,49-/m0/s1
• InChIKey: HYYUMJSSYJZZBK-DMZMTAQNSA-N
• XLogP: 10.89
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 41
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.25
LogP ≤ 5	10.89
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] (E)-hexacos-5-enoate?

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] (E)-hexacos-5-enoate (CID 134737108) is [(2R)-2-[(E)-tetradec-9-enoyl]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-[(E)-tetradec-9-enoyl]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-[(E)-tetradec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-hexacos-5-enoate is CCCC/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-[(E)-tetradec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-hexacos-5-enoate?

The InChIKey is HYYUMJSSYJZZBK-DMZMTAQNSA-N. The full InChI is InChI=1S/C49H90O10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-37-44(51)56-40-42(41-57-49-48(55)47(54)46(53)43(39-50)59-49)58-45(52)38-36-34-32-30-27-14-12-10-8-6-4-2/h10,12,29,31,42-43,46-50,53-55H,3-9,11,13-28,30,32-41H2,1-2H3/b12-10+,31-29+/t42-,43-,46+,47?,48?,49-/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] (E)-hexacos-5-enoate?

[(2R)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-hexacos-5-enoate has a molecular weight of 839.25 g/mol, XLogP of 10.89, 41 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] (E)-hexacos-5-enoate is sourced from PubChem (CID 134737108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).