[(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate

C49H88O10 — CID 134742094

About [(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate

[(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate (PubChem CID 134742094) has the molecular formula C49H88O10 and a molecular weight of 837.23 g/mol. Its IUPAC name is [(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate.

Molecular Properties

• Compound Name: [(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate
• PubChem CID: 134742094
• Molecular Formula: C49H88O10
• Molecular Weight: 837.23 g/mol
• Exact Mass: 836.64
• IUPAC Name: [(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate
• SMILES: CCCC/C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)OC(=O)CCC/C=C/CC/C=C/CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C49H88O10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-45(52)58-42(41-57-49-48(55)47(54)46(53)43(39-50)59-49)40-56-44(51)37-35-33-31-29-27-14-12-10-8-6-4-2/h10,12,24-25,30,32,42-43,46-50,53-55H,3-9,11,13-23,26-29,31,33-41H2,1-2H3/b12-10+,25-24+,32-30+/t42-,43-,46+,47?,48?,49-/m1/s1
• InChIKey: JRPIKZWYUYRUJD-SVCHZYKVSA-N
• XLogP: 10.67
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 40
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.23
LogP ≤ 5	10.67
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 [(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate?

The IUPAC name of [(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate (CID 134742094) is [(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate.

What is the SMILES notation for [(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate?

The canonical SMILES for [(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate is CCCC/C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)OC(=O)CCC/C=C/CC/C=C/CCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate?

The InChIKey is JRPIKZWYUYRUJD-SVCHZYKVSA-N. The full InChI is InChI=1S/C49H88O10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-45(52)58-42(41-57-49-48(55)47(54)46(53)43(39-50)59-49)40-56-44(51)37-35-33-31-29-27-14-12-10-8-6-4-2/h10,12,24-25,30,32,42-43,46-50,53-55H,3-9,11,13-23,26-29,31,33-41H2,1-2H3/b12-10+,25-24+,32-30+/t42-,43-,46+,47?,48?,49-/m1/s1.

What are the key properties of [(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate?

[(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate has a molecular weight of 837.23 g/mol, XLogP of 10.67, 40 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate is sourced from PubChem (CID 134742094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).