[(2R)-2-hydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C27H46O9 — CID 124899775

About [(2R)-2-hydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

[(2R)-2-hydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 124899775) has the molecular formula C27H46O9 and a molecular weight of 514.66 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• PubChem CID: 124899775
• Molecular Formula: C27H46O9
• Molecular Weight: 514.66 g/mol
• Exact Mass: 514.31
• IUPAC Name: [(2R)-2-hydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](O)CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3/b4-3-,7-6-,10-9-/t21-,22-,24-,25+,26-,27-/m0/s1
• InChIKey: HUSISCNTLUEZCN-CAKDSEODSA-N
• XLogP: 2.30
• TPSA: 145.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.66
LogP ≤ 5	2.30
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 [(2R)-2-hydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The IUPAC name of [(2R)-2-hydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 124899775) is [(2R)-2-hydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

What is the SMILES notation for [(2R)-2-hydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The canonical SMILES for [(2R)-2-hydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](O)CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R)-2-hydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The InChIKey is HUSISCNTLUEZCN-CAKDSEODSA-N. The full InChI is InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3/b4-3-,7-6-,10-9-/t21-,22-,24-,25+,26-,27-/m0/s1.

What are the key properties of [(2R)-2-hydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

[(2R)-2-hydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 514.66 g/mol, XLogP of 2.30, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 124899775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).