[1-[(6E,9E,12E)-pentadeca-6,9,12-trienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (4E,7E)-hexadeca-4,7-dienoate

C40H66O10 — CID 134785472

About [1-[(6E,9E,12E)-pentadeca-6,9,12-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-[(6E,9E,12E)-pentadeca-6,9,12-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 134785472) has the molecular formula C40H66O10 and a molecular weight of 706.96 g/mol. Its IUPAC name is [1-[(6E,9E,12E)-pentadeca-6,9,12-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-[(6E,9E,12E)-pentadeca-6,9,12-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: 134785472
• Molecular Formula: C40H66O10
• Molecular Weight: 706.96 g/mol
• Exact Mass: 706.47
• IUPAC Name: [1-[(6E,9E,12E)-pentadeca-6,9,12-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/CCCCC(=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/C40H66O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(43)49-33(32-48-40-39(46)38(45)37(44)34(30-41)50-40)31-47-35(42)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,23,25,33-34,37-41,44-46H,3-5,7,9-11,13,15-16,21-22,24,26-32H2,1-2H3/b8-6+,14-12+,19-17+,20-18+,25-23+/t33?,34-,37+,38?,39?,40-/m1/s1
• InChIKey: ZTMBWXYDDTVZEB-UAWXVMCTSA-N
• XLogP: 6.71
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 29
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.96
LogP ≤ 5	6.71
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-[(6E,9E,12E)-pentadeca-6,9,12-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-[(6E,9E,12E)-pentadeca-6,9,12-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 134785472) is [1-[(6E,9E,12E)-pentadeca-6,9,12-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-[(6E,9E,12E)-pentadeca-6,9,12-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-[(6E,9E,12E)-pentadeca-6,9,12-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/CCCCC(=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-[(6E,9E,12E)-pentadeca-6,9,12-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 ZTMBWXYDDTVZEB-UAWXVMCTSA-N. The full InChI is InChI=1S/C40H66O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(43)49-33(32-48-40-39(46)38(45)37(44)34(30-41)50-40)31-47-35(42)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,23,25,33-34,37-41,44-46H,3-5,7,9-11,13,15-16,21-22,24,26-32H2,1-2H3/b8-6+,14-12+,19-17+,20-18+,25-23+/t33?,34-,37+,38?,39?,40-/m1/s1.

What are the key properties of [1-[(6E,9E,12E)-pentadeca-6,9,12-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-[(6E,9E,12E)-pentadeca-6,9,12-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 706.96 g/mol, XLogP of 6.71, 29 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(6E,9E,12E)-pentadeca-6,9,12-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 134785472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).