[(2S)-3-hydroxy-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate

C25H42O9 — CID 125416651

About [(2S)-3-hydroxy-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate

[(2S)-3-hydroxy-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate (PubChem CID 125416651) has the molecular formula C25H42O9 and a molecular weight of 486.60 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate
• PubChem CID: 125416651
• Molecular Formula: C25H42O9
• Molecular Weight: 486.60 g/mol
• Exact Mass: 486.28
• IUPAC Name: [(2S)-3-hydroxy-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](CO)O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C25H42O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(28)32-18-19(16-26)33-25-24(31)23(30)22(29)20(17-27)34-25/h3-4,6-7,9-10,19-20,22-27,29-31H,2,5,8,11-18H2,1H3/b4-3-,7-6-,10-9-/t19-,20-,22-,23+,24-,25+/m0/s1
• InChIKey: REDDESGUVVWTMB-PIVLJJMJSA-N
• XLogP: 1.52
• TPSA: 145.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.60
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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)-3-hydroxy-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate?

The IUPAC name of [(2S)-3-hydroxy-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate (CID 125416651) is [(2S)-3-hydroxy-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate?

The canonical SMILES for [(2S)-3-hydroxy-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](CO)O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2S)-3-hydroxy-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate?

The InChIKey is REDDESGUVVWTMB-PIVLJJMJSA-N. The full InChI is InChI=1S/C25H42O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(28)32-18-19(16-26)33-25-24(31)23(30)22(29)20(17-27)34-25/h3-4,6-7,9-10,19-20,22-27,29-31H,2,5,8,11-18H2,1H3/b4-3-,7-6-,10-9-/t19-,20-,22-,23+,24-,25+/m0/s1.

What are the key properties of [(2S)-3-hydroxy-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate?

[(2S)-3-hydroxy-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate has a molecular weight of 486.60 g/mol, XLogP of 1.52, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hydroxy-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate is sourced from PubChem (CID 125416651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).