[(2S)-1-decanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-heptadec-9-enoate

C36H66O10 — CID 134733194

About [(2S)-1-decanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-heptadec-9-enoate

[(2S)-1-decanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-heptadec-9-enoate (PubChem CID 134733194) has the molecular formula C36H66O10 and a molecular weight of 658.91 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] (E)-heptadec-9-enoate.

Molecular Properties

• Compound Name: [(2S)-1-decanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-heptadec-9-enoate
• PubChem CID: 134733194
• Molecular Formula: C36H66O10
• Molecular Weight: 658.91 g/mol
• Exact Mass: 658.47
• IUPAC Name: [(2S)-1-decanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-heptadec-9-enoate
• SMILES: CCCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C36H66O10/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-25-32(39)45-29(27-43-31(38)24-22-20-18-10-8-6-4-2)28-44-36-35(42)34(41)33(40)30(26-37)46-36/h13-14,29-30,33-37,40-42H,3-12,15-28H2,1-2H3/b14-13+/t29-,30+,33-,34?,35?,36+/m1/s1
• InChIKey: GOYPETDVHMKIHT-WXGXPYRRSA-N
• XLogP: 6.05
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 29
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.91
LogP ≤ 5	6.05
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] (E)-heptadec-9-enoate?

The IUPAC name of [(2S)-1-decanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-heptadec-9-enoate (CID 134733194) is [(2S)-1-decanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-heptadec-9-enoate.

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] (E)-heptadec-9-enoate?

The canonical SMILES for [(2S)-1-decanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-heptadec-9-enoate is CCCCCCC/C=C/CCCCCCCC(=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] (E)-heptadec-9-enoate?

The InChIKey is GOYPETDVHMKIHT-WXGXPYRRSA-N. The full InChI is InChI=1S/C36H66O10/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-25-32(39)45-29(27-43-31(38)24-22-20-18-10-8-6-4-2)28-44-36-35(42)34(41)33(40)30(26-37)46-36/h13-14,29-30,33-37,40-42H,3-12,15-28H2,1-2H3/b14-13+/t29-,30+,33-,34?,35?,36+/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] (E)-heptadec-9-enoate?

[(2S)-1-decanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-heptadec-9-enoate has a molecular weight of 658.91 g/mol, XLogP of 6.05, 29 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] (E)-heptadec-9-enoate is sourced from PubChem (CID 134733194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).