propyl (9Z,12Z,15Z)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12,15-trienoate

C45H74O10 — CID 10240502

About propyl (9Z,12Z,15Z)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12,15-trienoate

propyl (9Z,12Z,15Z)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12,15-trienoate (PubChem CID 10240502) has the molecular formula C45H74O10 and a molecular weight of 775.08 g/mol. Its IUPAC name is propyl (9Z,12Z,15Z)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12,15-trienoate.

Molecular Properties

• Compound Name: propyl (9Z,12Z,15Z)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12,15-trienoate
• PubChem CID: 10240502
• Molecular Formula: C45H74O10
• Molecular Weight: 775.08 g/mol
• Exact Mass: 774.53
• IUPAC Name: propyl (9Z,12Z,15Z)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12,15-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(C(=O)OCCC)C(CCCCC/C=C\C/C=C\C/C=C\CC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C45H74O10/c1-4-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-39(47)55-43(44(51)52-35-6-3)37(53-45-42(50)41(49)40(48)38(36-46)54-45)33-31-29-27-25-23-21-18-16-14-12-10-8-5-2/h7-10,13-16,19-21,23,37-38,40-43,45-46,48-50H,4-6,11-12,17-18,22,24-36H2,1-3H3/b9-7-,10-8-,15-13-,16-14-,20-19-,23-21-/t37?,38-,40-,41+,42-,43?,45-/m1/s1
• InChIKey: LQJDZJLTKOVSGZ-ZMWHUTLGSA-N
• XLogP: 8.44
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 32
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.08
LogP ≤ 5	8.44
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 propyl (9Z,12Z,15Z)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12,15-trienoate?

The IUPAC name of propyl (9Z,12Z,15Z)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12,15-trienoate (CID 10240502) is propyl (9Z,12Z,15Z)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12,15-trienoate.

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

The canonical SMILES for propyl (9Z,12Z,15Z)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(C(=O)OCCC)C(CCCCC/C=C\C/C=C\C/C=C\CC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

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

The InChIKey is LQJDZJLTKOVSGZ-ZMWHUTLGSA-N. The full InChI is InChI=1S/C45H74O10/c1-4-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-39(47)55-43(44(51)52-35-6-3)37(53-45-42(50)41(49)40(48)38(36-46)54-45)33-31-29-27-25-23-21-18-16-14-12-10-8-5-2/h7-10,13-16,19-21,23,37-38,40-43,45-46,48-50H,4-6,11-12,17-18,22,24-36H2,1-3H3/b9-7-,10-8-,15-13-,16-14-,20-19-,23-21-/t37?,38-,40-,41+,42-,43?,45-/m1/s1.

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

propyl (9Z,12Z,15Z)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12,15-trienoate has a molecular weight of 775.08 g/mol, XLogP of 8.44, 32 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propyl (9Z,12Z,15Z)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12,15-trienoate is sourced from PubChem (CID 10240502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).