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

C27H42O9 — CID 163112571

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

[(2S)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoate (PubChem CID 163112571) has the molecular formula C27H42O9 and a molecular weight of 510.62 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoate.

Molecular Properties

• Compound Name: [(2S)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoate
• PubChem CID: 163112571
• Molecular Formula: C27H42O9
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.28
• IUPAC Name: [(2S)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C27H42O9/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/h3-4,6-7,9-10,12-13,15-16,21-22,24-29,31-33H,2,5,8,11,14,17-20H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-/t21-,22-,24+,25+,26-,27-/m1/s1
• InChIKey: QEEXYSAHKXUIFD-OCIPMTKCSA-N
• XLogP: 1.85
• TPSA: 145.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2S)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoate (CID 163112571) is [(2S)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoate.

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

The canonical SMILES for [(2S)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=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 [(2S)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoate?

The InChIKey is QEEXYSAHKXUIFD-OCIPMTKCSA-N. The full InChI is InChI=1S/C27H42O9/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/h3-4,6-7,9-10,12-13,15-16,21-22,24-29,31-33H,2,5,8,11,14,17-20H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-/t21-,22-,24+,25+,26-,27-/m1/s1.

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

[(2S)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoate has a molecular weight of 510.62 g/mol, XLogP of 1.85, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoate is sourced from PubChem (CID 163112571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).