[(2R)-2-tetradecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E)-icosa-5,8-dienoate

C43H78O10 — CID 134765904

About [(2R)-2-tetradecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E)-icosa-5,8-dienoate

[(2R)-2-tetradecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E)-icosa-5,8-dienoate (PubChem CID 134765904) has the molecular formula C43H78O10 and a molecular weight of 755.09 g/mol. Its IUPAC name is [(2R)-2-tetradecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E)-icosa-5,8-dienoate.

Molecular Properties

• Compound Name: [(2R)-2-tetradecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E)-icosa-5,8-dienoate
• PubChem CID: 134765904
• Molecular Formula: C43H78O10
• Molecular Weight: 755.09 g/mol
• Exact Mass: 754.56
• IUPAC Name: [(2R)-2-tetradecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E)-icosa-5,8-dienoate
• SMILES: CCCCCCCCCCC/C=C/C/C=C/CCCC(=O)OC[C@@H](CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C43H78O10/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-21-14-12-10-8-6-4-2/h19-20,23,25,36-37,40-44,47-49H,3-18,21-22,24,26-35H2,1-2H3/b20-19+,25-23+/t36-,37-,40+,41?,42?,43-/m0/s1
• InChIKey: SAWLYEIZMQNXRM-QCJKTZJVSA-N
• XLogP: 8.55
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 35
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.09
LogP ≤ 5	8.55
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)-2-tetradecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E)-icosa-5,8-dienoate?

The IUPAC name of [(2R)-2-tetradecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E)-icosa-5,8-dienoate (CID 134765904) is [(2R)-2-tetradecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E)-icosa-5,8-dienoate.

What is the SMILES notation for [(2R)-2-tetradecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E)-icosa-5,8-dienoate?

The canonical SMILES for [(2R)-2-tetradecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E)-icosa-5,8-dienoate is CCCCCCCCCCC/C=C/C/C=C/CCCC(=O)OC[C@@H](CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-tetradecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E)-icosa-5,8-dienoate?

The InChIKey is SAWLYEIZMQNXRM-QCJKTZJVSA-N. The full InChI is InChI=1S/C43H78O10/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-21-14-12-10-8-6-4-2/h19-20,23,25,36-37,40-44,47-49H,3-18,21-22,24,26-35H2,1-2H3/b20-19+,25-23+/t36-,37-,40+,41?,42?,43-/m0/s1.

What are the key properties of [(2R)-2-tetradecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E)-icosa-5,8-dienoate?

[(2R)-2-tetradecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E)-icosa-5,8-dienoate has a molecular weight of 755.09 g/mol, XLogP of 8.55, 35 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-tetradecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E)-icosa-5,8-dienoate is sourced from PubChem (CID 134765904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).