[1-[(E)-tridec-8-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate

C38H62O10 — CID 134743601

About [1-[(E)-tridec-8-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate

[1-[(E)-tridec-8-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate (PubChem CID 134743601) has the molecular formula C38H62O10 and a molecular weight of 678.90 g/mol. Its IUPAC name is [1-[(E)-tridec-8-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate.

Molecular Properties

• Compound Name: [1-[(E)-tridec-8-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate
• PubChem CID: 134743601
• Molecular Formula: C38H62O10
• Molecular Weight: 678.90 g/mol
• Exact Mass: 678.43
• IUPAC Name: [1-[(E)-tridec-8-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CCCCCC/C=C/CCCC)CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O
• InChI: InChI=1S/C38H62O10/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-34(41)47-31(30-46-38-37(44)36(43)35(42)32(28-39)48-38)29-45-33(40)26-24-22-20-18-14-12-10-8-6-4-2/h5,7,9-13,15-17,31-32,35-39,42-44H,3-4,6,8,14,18-30H2,1-2H3/b7-5+,11-9+,12-10+,15-13+,17-16+/t31?,32-,35+,36?,37?,38-/m1/s1
• InChIKey: KFWPSCCRPCEHDY-MIKQUTFISA-N
• XLogP: 5.93
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.90
LogP ≤ 5	5.93
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 [1-[(E)-tridec-8-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate?

The IUPAC name of [1-[(E)-tridec-8-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate (CID 134743601) is [1-[(E)-tridec-8-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate.

What is the SMILES notation for [1-[(E)-tridec-8-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate?

The canonical SMILES for [1-[(E)-tridec-8-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate is CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CCCCCC/C=C/CCCC)CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O.

What is the InChIKey of [1-[(E)-tridec-8-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate?

The InChIKey is KFWPSCCRPCEHDY-MIKQUTFISA-N. The full InChI is InChI=1S/C38H62O10/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-34(41)47-31(30-46-38-37(44)36(43)35(42)32(28-39)48-38)29-45-33(40)26-24-22-20-18-14-12-10-8-6-4-2/h5,7,9-13,15-17,31-32,35-39,42-44H,3-4,6,8,14,18-30H2,1-2H3/b7-5+,11-9+,12-10+,15-13+,17-16+/t31?,32-,35+,36?,37?,38-/m1/s1.

What are the key properties of [1-[(E)-tridec-8-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate?

[1-[(E)-tridec-8-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate has a molecular weight of 678.90 g/mol, XLogP of 5.93, 27 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(E)-tridec-8-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate is sourced from PubChem (CID 134743601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).