[1-[(3E,6E,9E)-dodeca-3,6,9-trienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (4E,7E)-hexadeca-4,7-dienoate

C37H60O10 — CID 134761773

About [1-[(3E,6E,9E)-dodeca-3,6,9-trienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (4E,7E)-hexadeca-4,7-dienoate

[1-[(3E,6E,9E)-dodeca-3,6,9-trienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (4E,7E)-hexadeca-4,7-dienoate (PubChem CID 134761773) has the molecular formula C37H60O10 and a molecular weight of 664.88 g/mol. Its IUPAC name is [1-[(3E,6E,9E)-dodeca-3,6,9-trienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (4E,7E)-hexadeca-4,7-dienoate.

Molecular Properties

• Compound Name: [1-[(3E,6E,9E)-dodeca-3,6,9-trienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (4E,7E)-hexadeca-4,7-dienoate
• PubChem CID: 134761773
• Molecular Formula: C37H60O10
• Molecular Weight: 664.88 g/mol
• Exact Mass: 664.42
• IUPAC Name: [1-[(3E,6E,9E)-dodeca-3,6,9-trienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (4E,7E)-hexadeca-4,7-dienoate
• SMILES: CC/C=C/C/C=C/C/C=C/CC(=O)OCC(CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)OC(=O)CC/C=C/C/C=C/CCCCCCCC
• InChI: InChI=1S/C37H60O10/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-33(40)46-30(29-45-37-36(43)35(42)34(41)31(27-38)47-37)28-44-32(39)25-23-21-19-17-12-10-8-6-4-2/h6,8,12,15-17,20-23,30-31,34-38,41-43H,3-5,7,9-11,13-14,18-19,24-29H2,1-2H3/b8-6+,16-15+,17-12+,22-20+,23-21+/t30?,31-,34+,35?,36?,37-/m1/s1
• InChIKey: QPOXVKOGVNEUOS-GMLXRCRCSA-N
• XLogP: 5.54
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.88
LogP ≤ 5	5.54
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 [1-[(3E,6E,9E)-dodeca-3,6,9-trienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (4E,7E)-hexadeca-4,7-dienoate?

The IUPAC name of [1-[(3E,6E,9E)-dodeca-3,6,9-trienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (4E,7E)-hexadeca-4,7-dienoate (CID 134761773) is [1-[(3E,6E,9E)-dodeca-3,6,9-trienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (4E,7E)-hexadeca-4,7-dienoate.

What is the SMILES notation for [1-[(3E,6E,9E)-dodeca-3,6,9-trienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (4E,7E)-hexadeca-4,7-dienoate?

The canonical SMILES for [1-[(3E,6E,9E)-dodeca-3,6,9-trienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (4E,7E)-hexadeca-4,7-dienoate is CC/C=C/C/C=C/C/C=C/CC(=O)OCC(CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)OC(=O)CC/C=C/C/C=C/CCCCCCCC.

What is the InChIKey of [1-[(3E,6E,9E)-dodeca-3,6,9-trienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (4E,7E)-hexadeca-4,7-dienoate?

The InChIKey is QPOXVKOGVNEUOS-GMLXRCRCSA-N. The full InChI is InChI=1S/C37H60O10/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-33(40)46-30(29-45-37-36(43)35(42)34(41)31(27-38)47-37)28-44-32(39)25-23-21-19-17-12-10-8-6-4-2/h6,8,12,15-17,20-23,30-31,34-38,41-43H,3-5,7,9-11,13-14,18-19,24-29H2,1-2H3/b8-6+,16-15+,17-12+,22-20+,23-21+/t30?,31-,34+,35?,36?,37-/m1/s1.

What are the key properties of [1-[(3E,6E,9E)-dodeca-3,6,9-trienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (4E,7E)-hexadeca-4,7-dienoate?

[1-[(3E,6E,9E)-dodeca-3,6,9-trienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (4E,7E)-hexadeca-4,7-dienoate has a molecular weight of 664.88 g/mol, XLogP of 5.54, 26 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3E,6E,9E)-dodeca-3,6,9-trienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (4E,7E)-hexadeca-4,7-dienoate is sourced from PubChem (CID 134761773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).