[2-hexadeca-7,10-dienoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadeca-9,12-dienoate

C43H74O10 — CID 25203070

About [2-hexadeca-7,10-dienoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadeca-9,12-dienoate

[2-hexadeca-7,10-dienoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadeca-9,12-dienoate (PubChem CID 25203070) has the molecular formula C43H74O10 and a molecular weight of 751.05 g/mol. Its IUPAC name is [2-hexadeca-7,10-dienoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [2-hexadeca-7,10-dienoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadeca-9,12-dienoate
• PubChem CID: 25203070
• Molecular Formula: C43H74O10
• Molecular Weight: 751.05 g/mol
• Exact Mass: 750.53
• IUPAC Name: [2-hexadeca-7,10-dienoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadeca-9,12-dienoate
• SMILES: CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCC=CCC=CCCCCC
• InChI: InChI=1S/C43H74O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11-14,17-19,22,36-37,40-44,47-49H,3-10,15-16,20-21,23-35H2,1-2H3
• InChIKey: DJVQAKQVQXIHEL-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 33
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.05
LogP ≤ 5	8.10
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 [2-hexadeca-7,10-dienoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadeca-9,12-dienoate?

The IUPAC name of [2-hexadeca-7,10-dienoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadeca-9,12-dienoate (CID 25203070) is [2-hexadeca-7,10-dienoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadeca-9,12-dienoate.

What is the SMILES notation for [2-hexadeca-7,10-dienoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadeca-9,12-dienoate?

The canonical SMILES for [2-hexadeca-7,10-dienoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadeca-9,12-dienoate is CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCC=CCC=CCCCCC.

What is the InChIKey of [2-hexadeca-7,10-dienoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadeca-9,12-dienoate?

The InChIKey is DJVQAKQVQXIHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H74O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11-14,17-19,22,36-37,40-44,47-49H,3-10,15-16,20-21,23-35H2,1-2H3.

What are the key properties of [2-hexadeca-7,10-dienoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadeca-9,12-dienoate?

[2-hexadeca-7,10-dienoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadeca-9,12-dienoate has a molecular weight of 751.05 g/mol, XLogP of 8.10, 33 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hexadeca-7,10-dienoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadeca-9,12-dienoate is sourced from PubChem (CID 25203070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).