[1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate

C28H46O10 — CID 138293546

About [1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate

[1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate (PubChem CID 138293546) has the molecular formula C28H46O10 and a molecular weight of 542.67 g/mol. Its IUPAC name is [1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate.

Molecular Properties

• Compound Name: [1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate
• PubChem CID: 138293546
• Molecular Formula: C28H46O10
• Molecular Weight: 542.67 g/mol
• Exact Mass: 542.31
• IUPAC Name: [1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)CC)COC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C28H46O10/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-24(31)37-21(19-35-23(30)4-2)20-36-28-27(34)26(33)25(32)22(18-29)38-28/h5-6,8-9,11-12,21-22,25-29,32-34H,3-4,7,10,13-20H2,1-2H3/b6-5-,9-8-,12-11-
• InChIKey: WZGNVLIGSMAASU-AGRJPVHOSA-N
• XLogP: 2.48
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.67
LogP ≤ 5	2.48
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-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate?

The IUPAC name of [1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate (CID 138293546) is [1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate.

What is the SMILES notation for [1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate?

The canonical SMILES for [1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)CC)COC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate?

The InChIKey is WZGNVLIGSMAASU-AGRJPVHOSA-N. The full InChI is InChI=1S/C28H46O10/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-24(31)37-21(19-35-23(30)4-2)20-36-28-27(34)26(33)25(32)22(18-29)38-28/h5-6,8-9,11-12,21-22,25-29,32-34H,3-4,7,10,13-20H2,1-2H3/b6-5-,9-8-,12-11-.

What are the key properties of [1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate?

[1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate has a molecular weight of 542.67 g/mol, XLogP of 2.48, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate is sourced from PubChem (CID 138293546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).