[(2R)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-octadec-6-enoate

C45H80O10 — CID 134728988

About [(2R)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-octadec-6-enoate

[(2R)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-octadec-6-enoate (PubChem CID 134728988) has the molecular formula C45H80O10 and a molecular weight of 781.12 g/mol. Its IUPAC name is [(2R)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-octadec-6-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-octadec-6-enoate
• PubChem CID: 134728988
• Molecular Formula: C45H80O10
• Molecular Weight: 781.12 g/mol
• Exact Mass: 780.58
• IUPAC Name: [(2R)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-octadec-6-enoate
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@@H](CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O)OC(=O)CCCC/C=C/CCCCCCCCCCC
• InChI: InChI=1S/C45H80O10/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/h11,13,17,19,24,26,38-39,42-46,49-51H,3-10,12,14-16,18,20-23,25,27-37H2,1-2H3/b13-11+,19-17+,26-24+/t38-,39-,42+,43?,44?,45-/m0/s1
• InChIKey: FCTOALDPJNGNGV-WIEHWZHLSA-N
• XLogP: 9.11
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.12
LogP ≤ 5	9.11
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 [(2R)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-octadec-6-enoate?

The IUPAC name of [(2R)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-octadec-6-enoate (CID 134728988) is [(2R)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-octadec-6-enoate.

What is the SMILES notation for [(2R)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-octadec-6-enoate?

The canonical SMILES for [(2R)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-octadec-6-enoate is CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@@H](CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O)OC(=O)CCCC/C=C/CCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-octadec-6-enoate?

The InChIKey is FCTOALDPJNGNGV-WIEHWZHLSA-N. The full InChI is InChI=1S/C45H80O10/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/h11,13,17,19,24,26,38-39,42-46,49-51H,3-10,12,14-16,18,20-23,25,27-37H2,1-2H3/b13-11+,19-17+,26-24+/t38-,39-,42+,43?,44?,45-/m0/s1.

What are the key properties of [(2R)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-octadec-6-enoate?

[(2R)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-octadec-6-enoate has a molecular weight of 781.12 g/mol, XLogP of 9.11, 36 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-octadec-6-enoate is sourced from PubChem (CID 134728988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).