[(2S)-1-decanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate

C39H70O10 — CID 134742602

About [(2S)-1-decanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate

[(2S)-1-decanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate (PubChem CID 134742602) has the molecular formula C39H70O10 and a molecular weight of 698.98 g/mol. Its IUPAC name is [(2S)-1-decanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate.

Molecular Properties

• Compound Name: [(2S)-1-decanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate
• PubChem CID: 134742602
• Molecular Formula: C39H70O10
• Molecular Weight: 698.98 g/mol
• Exact Mass: 698.50
• IUPAC Name: [(2S)-1-decanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate
• SMILES: CCCCCCCCCCC/C=C/C/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCC)CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C39H70O10/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-35(42)48-32(30-46-34(41)27-25-23-21-10-8-6-4-2)31-47-39-38(45)37(44)36(43)33(29-40)49-39/h17-18,20,22,32-33,36-40,43-45H,3-16,19,21,23-31H2,1-2H3/b18-17+,22-20+/t32-,33+,36-,37?,38?,39+/m1/s1
• InChIKey: JWEXLJAYGKXSIV-RWSRQTPWSA-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-decanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate?

The IUPAC name of [(2S)-1-decanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate (CID 134742602) is [(2S)-1-decanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate.

What is the SMILES notation for [(2S)-1-decanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate?

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

What is the InChIKey of [(2S)-1-decanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate?

The InChIKey is JWEXLJAYGKXSIV-RWSRQTPWSA-N. The full InChI is InChI=1S/C39H70O10/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-35(42)48-32(30-46-34(41)27-25-23-21-10-8-6-4-2)31-47-39-38(45)37(44)36(43)33(29-40)49-39/h17-18,20,22,32-33,36-40,43-45H,3-16,19,21,23-31H2,1-2H3/b18-17+,22-20+/t32-,33+,36-,37?,38?,39+/m1/s1.

What are the key properties of [(2S)-1-decanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate?

[(2S)-1-decanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E)-icosa-5,8-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-decanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate is sourced from PubChem (CID 134742602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).