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

C36H64O10 — CID 134737570

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

[(2R)-2-decanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9E,12E)-heptadeca-9,12-dienoate (PubChem CID 134737570) has the molecular formula C36H64O10 and a molecular weight of 656.90 g/mol. Its IUPAC name is [(2R)-2-decanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9E,12E)-heptadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [(2R)-2-decanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9E,12E)-heptadeca-9,12-dienoate
• PubChem CID: 134737570
• Molecular Formula: C36H64O10
• Molecular Weight: 656.90 g/mol
• Exact Mass: 656.45
• IUPAC Name: [(2R)-2-decanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9E,12E)-heptadeca-9,12-dienoate
• SMILES: CCCC/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)CCCCCCCCC
• InChI: InChI=1S/C36H64O10/c1-3-5-7-9-11-12-13-14-15-16-17-19-20-22-24-31(38)43-27-29(45-32(39)25-23-21-18-10-8-6-4-2)28-44-36-35(42)34(41)33(40)30(26-37)46-36/h9,11,13-14,29-30,33-37,40-42H,3-8,10,12,15-28H2,1-2H3/b11-9+,14-13+/t29-,30-,33+,34?,35?,36-/m0/s1
• InChIKey: IDNFVGAKSUJXSV-FUQJXMDCSA-N
• XLogP: 5.82
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.90
LogP ≤ 5	5.82
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-decanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9E,12E)-heptadeca-9,12-dienoate?

The IUPAC name of [(2R)-2-decanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9E,12E)-heptadeca-9,12-dienoate (CID 134737570) is [(2R)-2-decanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9E,12E)-heptadeca-9,12-dienoate.

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

The canonical SMILES for [(2R)-2-decanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9E,12E)-heptadeca-9,12-dienoate is CCCC/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)CCCCCCCCC.

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

The InChIKey is IDNFVGAKSUJXSV-FUQJXMDCSA-N. The full InChI is InChI=1S/C36H64O10/c1-3-5-7-9-11-12-13-14-15-16-17-19-20-22-24-31(38)43-27-29(45-32(39)25-23-21-18-10-8-6-4-2)28-44-36-35(42)34(41)33(40)30(26-37)46-36/h9,11,13-14,29-30,33-37,40-42H,3-8,10,12,15-28H2,1-2H3/b11-9+,14-13+/t29-,30-,33+,34?,35?,36-/m0/s1.

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

[(2R)-2-decanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9E,12E)-heptadeca-9,12-dienoate has a molecular weight of 656.90 g/mol, XLogP of 5.82, 28 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-decanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9E,12E)-heptadeca-9,12-dienoate is sourced from PubChem (CID 134737570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).