[(2S)-1-tridecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,12E)-heptadeca-9,12-dienoate

C39H70O10 — CID 134740619

About [(2S)-1-tridecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,12E)-heptadeca-9,12-dienoate

[(2S)-1-tridecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,12E)-heptadeca-9,12-dienoate (PubChem CID 134740619) has the molecular formula C39H70O10 and a molecular weight of 698.98 g/mol. Its IUPAC name is [(2S)-1-tridecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,12E)-heptadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [(2S)-1-tridecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,12E)-heptadeca-9,12-dienoate
• PubChem CID: 134740619
• Molecular Formula: C39H70O10
• Molecular Weight: 698.98 g/mol
• Exact Mass: 698.50
• IUPAC Name: [(2S)-1-tridecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,12E)-heptadeca-9,12-dienoate
• SMILES: CCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O
• InChI: InChI=1S/C39H70O10/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-35(42)48-32(31-47-39-38(45)37(44)36(43)33(29-40)49-39)30-46-34(41)27-25-23-21-19-14-12-10-8-6-4-2/h9,11,15-16,32-33,36-40,43-45H,3-8,10,12-14,17-31H2,1-2H3/b11-9+,16-15+/t32-,33-,36+,37?,38?,39-/m1/s1
• InChIKey: JEKGRBSXZLATNQ-YGRTUFAJSA-N
• XLogP: 6.99
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 31
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.98
LogP ≤ 5	6.99
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 [(2S)-1-tridecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,12E)-heptadeca-9,12-dienoate?

The IUPAC name of [(2S)-1-tridecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,12E)-heptadeca-9,12-dienoate (CID 134740619) is [(2S)-1-tridecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,12E)-heptadeca-9,12-dienoate.

What is the SMILES notation for [(2S)-1-tridecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,12E)-heptadeca-9,12-dienoate?

The canonical SMILES for [(2S)-1-tridecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,12E)-heptadeca-9,12-dienoate is CCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O.

What is the InChIKey of [(2S)-1-tridecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,12E)-heptadeca-9,12-dienoate?

The InChIKey is JEKGRBSXZLATNQ-YGRTUFAJSA-N. The full InChI is InChI=1S/C39H70O10/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-35(42)48-32(31-47-39-38(45)37(44)36(43)33(29-40)49-39)30-46-34(41)27-25-23-21-19-14-12-10-8-6-4-2/h9,11,15-16,32-33,36-40,43-45H,3-8,10,12-14,17-31H2,1-2H3/b11-9+,16-15+/t32-,33-,36+,37?,38?,39-/m1/s1.

What are the key properties of [(2S)-1-tridecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,12E)-heptadeca-9,12-dienoate?

[(2S)-1-tridecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,12E)-heptadeca-9,12-dienoate has a molecular weight of 698.98 g/mol, XLogP of 6.99, 31 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-tridecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,12E)-heptadeca-9,12-dienoate is sourced from PubChem (CID 134740619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).