[(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,11E)-octadeca-9,11-dienoate

C41H72O10 — CID 134757278

About [(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,11E)-octadeca-9,11-dienoate

[(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,11E)-octadeca-9,11-dienoate (PubChem CID 134757278) has the molecular formula C41H72O10 and a molecular weight of 725.02 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] (9E,11E)-octadeca-9,11-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] (9E,11E)-octadeca-9,11-dienoate
• PubChem CID: 134757278
• Molecular Formula: C41H72O10
• Molecular Weight: 725.02 g/mol
• Exact Mass: 724.51
• 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] (9E,11E)-octadeca-9,11-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)CCCCCCC/C=C/C=C/CCCCCC
• InChI: InChI=1S/C41H72O10/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(44)50-34(33-49-41-40(47)39(46)38(45)35(31-42)51-41)32-48-36(43)29-27-25-23-21-19-14-12-10-8-6-4-2/h10,12-13,15-17,34-35,38-42,45-47H,3-9,11,14,18-33H2,1-2H3/b12-10+,15-13+,17-16+/t34-,35-,38+,39?,40?,41-/m1/s1
• InChIKey: PBDUSUIHMYOICH-MJTSYRQNSA-N
• XLogP: 7.55
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 32
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.02
LogP ≤ 5	7.55
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'}, {'alert_name': 'polyene', '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] (9E,11E)-octadeca-9,11-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] (9E,11E)-octadeca-9,11-dienoate (CID 134757278) is [(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,11E)-octadeca-9,11-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] (9E,11E)-octadeca-9,11-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] (9E,11E)-octadeca-9,11-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)CCCCCCC/C=C/C=C/CCCCCC.

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] (9E,11E)-octadeca-9,11-dienoate?

The InChIKey is PBDUSUIHMYOICH-MJTSYRQNSA-N. The full InChI is InChI=1S/C41H72O10/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(44)50-34(33-49-41-40(47)39(46)38(45)35(31-42)51-41)32-48-36(43)29-27-25-23-21-19-14-12-10-8-6-4-2/h10,12-13,15-17,34-35,38-42,45-47H,3-9,11,14,18-33H2,1-2H3/b12-10+,15-13+,17-16+/t34-,35-,38+,39?,40?,41-/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] (9E,11E)-octadeca-9,11-dienoate?

[(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,11E)-octadeca-9,11-dienoate has a molecular weight of 725.02 g/mol, XLogP of 7.55, 32 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] (9E,11E)-octadeca-9,11-dienoate is sourced from PubChem (CID 134757278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).