[(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-pentadec-9-enoate

C38H68O10 — CID 134772548

About [(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-pentadec-9-enoate

[(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-pentadec-9-enoate (PubChem CID 134772548) has the molecular formula C38H68O10 and a molecular weight of 684.95 g/mol. Its IUPAC name is [(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-pentadec-9-enoate.

Molecular Properties

• Compound Name: [(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-pentadec-9-enoate
• PubChem CID: 134772548
• Molecular Formula: C38H68O10
• Molecular Weight: 684.95 g/mol
• Exact Mass: 684.48
• IUPAC Name: [(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-pentadec-9-enoate
• SMILES: CCCC/C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)OC(=O)CCCCCCC/C=C/CCCCC
• InChI: InChI=1S/C38H68O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-34(41)47-31(30-46-38-37(44)36(43)35(42)32(28-39)48-38)29-45-33(40)26-24-22-20-18-16-14-12-10-8-6-4-2/h10-13,31-32,35-39,42-44H,3-9,14-30H2,1-2H3/b12-10+,13-11+/t31-,32-,35+,36?,37?,38-/m1/s1
• InChIKey: VCHQDLVGQCTGFX-GODQISHWSA-N
• XLogP: 6.60
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 30
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.95
LogP ≤ 5	6.60
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-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-pentadec-9-enoate?

The IUPAC name of [(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-pentadec-9-enoate (CID 134772548) is [(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-pentadec-9-enoate.

What is the SMILES notation for [(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-pentadec-9-enoate?

The canonical SMILES for [(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-pentadec-9-enoate is CCCC/C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)OC(=O)CCCCCCC/C=C/CCCCC.

What is the InChIKey of [(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-pentadec-9-enoate?

The InChIKey is VCHQDLVGQCTGFX-GODQISHWSA-N. The full InChI is InChI=1S/C38H68O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-34(41)47-31(30-46-38-37(44)36(43)35(42)32(28-39)48-38)29-45-33(40)26-24-22-20-18-16-14-12-10-8-6-4-2/h10-13,31-32,35-39,42-44H,3-9,14-30H2,1-2H3/b12-10+,13-11+/t31-,32-,35+,36?,37?,38-/m1/s1.

What are the key properties of [(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-pentadec-9-enoate?

[(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-pentadec-9-enoate has a molecular weight of 684.95 g/mol, XLogP of 6.60, 30 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-pentadec-9-enoate is sourced from PubChem (CID 134772548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).