[(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6E,9E,12E)-octadeca-6,9,12-trienoate

C42H72O10 — CID 134730635

About [(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6E,9E,12E)-octadeca-6,9,12-trienoate

[(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6E,9E,12E)-octadeca-6,9,12-trienoate (PubChem CID 134730635) has the molecular formula C42H72O10 and a molecular weight of 737.03 g/mol. Its IUPAC name is [(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6E,9E,12E)-octadeca-6,9,12-trienoate.

Molecular Properties

• Compound Name: [(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6E,9E,12E)-octadeca-6,9,12-trienoate
• PubChem CID: 134730635
• Molecular Formula: C42H72O10
• Molecular Weight: 737.03 g/mol
• Exact Mass: 736.51
• IUPAC Name: [(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6E,9E,12E)-octadeca-6,9,12-trienoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/CCCCC(=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/C42H72O10/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-37(44)49-33-35(34-50-42-41(48)40(47)39(46)36(32-43)52-42)51-38(45)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h11-14,17-18,21-22,35-36,39-43,46-48H,3-10,15-16,19-20,23-34H2,1-2H3/b13-11+,14-12+,18-17+,22-21+/t35-,36-,39+,40?,41?,42-/m0/s1
• InChIKey: FRVHEINXIFSBQI-JASFXSOSSA-N
• XLogP: 7.71
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 32
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.03
LogP ≤ 5	7.71
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)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6E,9E,12E)-octadeca-6,9,12-trienoate?

The IUPAC name of [(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6E,9E,12E)-octadeca-6,9,12-trienoate (CID 134730635) is [(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6E,9E,12E)-octadeca-6,9,12-trienoate.

What is the SMILES notation for [(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6E,9E,12E)-octadeca-6,9,12-trienoate?

The canonical SMILES for [(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6E,9E,12E)-octadeca-6,9,12-trienoate is CCCCC/C=C/C/C=C/C/C=C/CCCCC(=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 [(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6E,9E,12E)-octadeca-6,9,12-trienoate?

The InChIKey is FRVHEINXIFSBQI-JASFXSOSSA-N. The full InChI is InChI=1S/C42H72O10/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-37(44)49-33-35(34-50-42-41(48)40(47)39(46)36(32-43)52-42)51-38(45)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h11-14,17-18,21-22,35-36,39-43,46-48H,3-10,15-16,19-20,23-34H2,1-2H3/b13-11+,14-12+,18-17+,22-21+/t35-,36-,39+,40?,41?,42-/m0/s1.

What are the key properties of [(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6E,9E,12E)-octadeca-6,9,12-trienoate?

[(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6E,9E,12E)-octadeca-6,9,12-trienoate has a molecular weight of 737.03 g/mol, XLogP of 7.71, 32 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6E,9E,12E)-octadeca-6,9,12-trienoate is sourced from PubChem (CID 134730635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).