[2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate

C45H76O10 — CID 24990974

About [2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate

[2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate (PubChem CID 24990974) has the molecular formula C45H76O10 and a molecular weight of 777.09 g/mol. Its IUPAC name is [2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate
• PubChem CID: 24990974
• Molecular Formula: C45H76O10
• Molecular Weight: 777.09 g/mol
• Exact Mass: 776.54
• IUPAC Name: [2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate
• SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C/C/C=C/CCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C45H76O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,38-39,42-46,49-51H,3-5,7,9-10,15-16,21-37H2,1-2H3/b8-6+,13-11+,14-12+,19-17+,20-18+/t38?,39-,42+,43+,44-,45-/m1/s1
• InChIKey: DRLQFBRXASRGDP-KUXPFLTHSA-N
• XLogP: 8.66
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 34
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.09
LogP ≤ 5	8.66
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-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate?

The IUPAC name of [2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate (CID 24990974) is [2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate.

What is the SMILES notation for [2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate?

The canonical SMILES for [2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate is CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C/C/C=C/CCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate?

The InChIKey is DRLQFBRXASRGDP-KUXPFLTHSA-N. The full InChI is InChI=1S/C45H76O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,38-39,42-46,49-51H,3-5,7,9-10,15-16,21-37H2,1-2H3/b8-6+,13-11+,14-12+,19-17+,20-18+/t38?,39-,42+,43+,44-,45-/m1/s1.

What are the key properties of [2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate?

[2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate has a molecular weight of 777.09 g/mol, XLogP of 8.66, 34 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate is sourced from PubChem (CID 24990974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).