[1-octanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

C35H62O10 — CID 138218554

About [1-octanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

[1-octanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 138218554) has the molecular formula C35H62O10 and a molecular weight of 642.87 g/mol. Its IUPAC name is [1-octanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [1-octanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 138218554
• Molecular Formula: C35H62O10
• Molecular Weight: 642.87 g/mol
• Exact Mass: 642.43
• IUPAC Name: [1-octanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C35H62O10/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-24-31(38)44-28(26-42-30(37)23-21-19-8-6-4-2)27-43-35-34(41)33(40)32(39)29(25-36)45-35/h10-11,13-14,28-29,32-36,39-41H,3-9,12,15-27H2,1-2H3/b11-10-,14-13-
• InChIKey: NGYQMDHCTBNAHL-XVTLYKPTSA-N
• XLogP: 5.43
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.87
LogP ≤ 5	5.43
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-octanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [1-octanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate (CID 138218554) is [1-octanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for [1-octanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for [1-octanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [1-octanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is NGYQMDHCTBNAHL-XVTLYKPTSA-N. The full InChI is InChI=1S/C35H62O10/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-24-31(38)44-28(26-42-30(37)23-21-19-8-6-4-2)27-43-35-34(41)33(40)32(39)29(25-36)45-35/h10-11,13-14,28-29,32-36,39-41H,3-9,12,15-27H2,1-2H3/b11-10-,14-13-.

What are the key properties of [1-octanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?

[1-octanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 642.87 g/mol, XLogP of 5.43, 27 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-octanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 138218554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).