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

C41H74O10 — CID 134750256

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

[(2R)-2-tetradecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate (PubChem CID 134750256) has the molecular formula C41H74O10 and a molecular weight of 727.03 g/mol. Its IUPAC name is [(2R)-2-tetradecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [(2R)-2-tetradecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate
• PubChem CID: 134750256
• Molecular Formula: C41H74O10
• Molecular Weight: 727.03 g/mol
• Exact Mass: 726.53
• IUPAC Name: [(2R)-2-tetradecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate
• 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)CCCCCCCCCCCCC
• InChI: InChI=1S/C41H74O10/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(43)48-32-34(33-49-41-40(47)39(46)38(45)35(31-42)51-41)50-37(44)30-28-26-24-22-19-14-12-10-8-6-4-2/h11,13,16-17,34-35,38-42,45-47H,3-10,12,14-15,18-33H2,1-2H3/b13-11+,17-16+/t34-,35-,38+,39?,40?,41-/m0/s1
• InChIKey: MPCHZOWHCQRJSL-OSUCLRMQSA-N
• XLogP: 7.77
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 33
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.03
LogP ≤ 5	7.77
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] (9E,12E)-octadeca-9,12-dienoate?

The IUPAC name of [(2R)-2-tetradecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate (CID 134750256) is [(2R)-2-tetradecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate.

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

The canonical SMILES for [(2R)-2-tetradecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate 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)CCCCCCCCCCCCC.

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

The InChIKey is MPCHZOWHCQRJSL-OSUCLRMQSA-N. The full InChI is InChI=1S/C41H74O10/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(43)48-32-34(33-49-41-40(47)39(46)38(45)35(31-42)51-41)50-37(44)30-28-26-24-22-19-14-12-10-8-6-4-2/h11,13,16-17,34-35,38-42,45-47H,3-10,12,14-15,18-33H2,1-2H3/b13-11+,17-16+/t34-,35-,38+,39?,40?,41-/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] (9E,12E)-octadeca-9,12-dienoate?

[(2R)-2-tetradecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate has a molecular weight of 727.03 g/mol, XLogP of 7.77, 33 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] (9E,12E)-octadeca-9,12-dienoate is sourced from PubChem (CID 134750256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).