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

C46H80O10 — CID 138318045

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

[1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate (PubChem CID 138318045) has the molecular formula C46H80O10 and a molecular weight of 793.14 g/mol. Its IUPAC name is [1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate
• PubChem CID: 138318045
• Molecular Formula: C46H80O10
• Molecular Weight: 793.14 g/mol
• Exact Mass: 792.58
• IUPAC Name: [1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCCC
• InChI: InChI=1S/C46H80O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(49)55-39(38-54-46-45(52)44(51)43(50)40(36-47)56-46)37-53-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12-15,18-21,39-40,43-47,50-52H,3-11,16-17,22-38H2,1-2H3/b14-12-,15-13-,20-18-,21-19-
• InChIKey: ZXCRXVKAHIICFH-QYCRHRGJSA-N
• XLogP: 9.27
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.14
LogP ≤ 5	9.27
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-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate?

The IUPAC name of [1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate (CID 138318045) is [1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate.

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

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

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

The InChIKey is ZXCRXVKAHIICFH-QYCRHRGJSA-N. The full InChI is InChI=1S/C46H80O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(49)55-39(38-54-46-45(52)44(51)43(50)40(36-47)56-46)37-53-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12-15,18-21,39-40,43-47,50-52H,3-11,16-17,22-38H2,1-2H3/b14-12-,15-13-,20-18-,21-19-.

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

[1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate has a molecular weight of 793.14 g/mol, XLogP of 9.27, 36 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate is sourced from PubChem (CID 138318045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).