[(2R)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentadecanoate

C38H70O10 — CID 134756988

About [(2R)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentadecanoate

[(2R)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentadecanoate (PubChem CID 134756988) has the molecular formula C38H70O10 and a molecular weight of 686.97 g/mol. Its IUPAC name is [(2R)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentadecanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentadecanoate
• PubChem CID: 134756988
• Molecular Formula: C38H70O10
• Molecular Weight: 686.97 g/mol
• Exact Mass: 686.50
• IUPAC Name: [(2R)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentadecanoate
• SMILES: CCCC/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC)CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C38H70O10/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-33(40)45-29-31(30-46-38-37(44)36(43)35(42)32(28-39)48-38)47-34(41)27-25-23-21-19-16-14-12-10-8-6-4-2/h10,12,31-32,35-39,42-44H,3-9,11,13-30H2,1-2H3/b12-10+/t31-,32-,35+,36?,37?,38-/m0/s1
• InChIKey: OYXKULNVXIDZOU-BXTAHRJJSA-N
• XLogP: 6.83
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 31
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.97
LogP ≤ 5	6.83
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-[(E)-tetradec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentadecanoate?

The IUPAC name of [(2R)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentadecanoate (CID 134756988) is [(2R)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentadecanoate.

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

The canonical SMILES for [(2R)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentadecanoate is CCCC/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC)CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O.

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

The InChIKey is OYXKULNVXIDZOU-BXTAHRJJSA-N. The full InChI is InChI=1S/C38H70O10/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-33(40)45-29-31(30-46-38-37(44)36(43)35(42)32(28-39)48-38)47-34(41)27-25-23-21-19-16-14-12-10-8-6-4-2/h10,12,31-32,35-39,42-44H,3-9,11,13-30H2,1-2H3/b12-10+/t31-,32-,35+,36?,37?,38-/m0/s1.

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

[(2R)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentadecanoate has a molecular weight of 686.97 g/mol, XLogP of 6.83, 31 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentadecanoate is sourced from PubChem (CID 134756988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).